From owner-chemistry@ccl.net Tue Jan 31 01:14:00 2006 From: "Dr. Seth Olsen s.olsen1^-^uq.edu.au" To: CCL Subject: CCL: MD software with Drude Oscillator (Charge-On-Spring) polarizability Message-Id: <-30715-060131004543-27450-9p+OCi4bxVM16jdexBAppA#server.ccl.net> X-Original-From: "Dr. Seth Olsen" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 31 Jan 2006 14:47:22 +1000 MIME-Version: 1.0 Sent to CCL by: "Dr. Seth Olsen" [s.olsen1_._uq.edu.au] Hi CCLers, I just had a read of [Yu & van Gunsteren, Comp. Phys. Comm 172 (2005) 69-85] and I was wondering what the general state of Drude Oscillator ('Charge-on-Spring') polarizability models in commonly available MD simulation programs. I understand from the article that GROMACS, GROMOS96 and CHARMM now have these models for water implemented. Are there present implementations for proteins? What other software incoporates these models? Cheers, Seth From owner-chemistry@ccl.net Tue Jan 31 07:33:00 2006 From: "Brent Krueger kruegerb()hope.edu" To: CCL Subject: CCL: Stereo display Message-Id: <-30716-060131033047-28800-DVMxo+VvKt/9Yf3LRP6dkQ,,server.ccl.net> X-Original-From: Brent Krueger Content-Type: multipart/alternative; boundary=Apple-Mail-69--691768353 Date: Mon, 30 Jan 2006 22:05:05 -0500 Mime-Version: 1.0 (Apple Message framework v746.2) Sent to CCL by: Brent Krueger [kruegerb,hope.edu] --Apple-Mail-69--691768353 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed This works just fine in Windows as well. Trivial really, once you have some decent way to mount the projectors. I would add that it is my understanding that refresh rates have improved so much on LCD displays that they are right on the verge of being suitable for crystal-eyes type sequential stereo. So, don't despair about the demise of CRTs, patience may yield a familiar solution. Cheers, Brent On Jan 30, 2006, at 8:42 PM, Warren DeLano warren:delsci.com wrote: > Sent to CCL by: "Warren DeLano" [warren(0)delsci.com] > Peter, > >> The only bit missing is the necessary software to drive the >> display cards; maybe that has been solved already? > > On Linux at least, dual-headed nVidia Quadro cards support a special > stereo clone mode for precisely this situation. It is 100% compatible > with existing stereo 3D software using the OpenGL quadbuffer API, > and so > one digital projector simply gets the left image while the other gets > the right. Both projectors display the non-stereo content, so the > effect is exactly like using shutter glasses on a CRT with > stereo-3D-in-a-window. > > I don't know if that same capability is available yet on Windows or > Mac, > but it is a great solution for building inexpensive "geowalls" with > full > stereo 3D software compatiblity. > > Cheers, > Warren > > -- > Warren L. DeLano, Ph.D. > Principal Scientist > > . DeLano Scientific LLC > . 400 Oyster Point Blvd., Suite 213 > . South San Francisco, CA 94080 USA > . Biz:(650)-872-0942 Tech:(650)-872-0834 > . Fax:(650)-872-0273 Cell:(650)-346-1154 > . mailto:warren|a|delsci.com > > >> -----Original Message----- >> From: owner-chemistry|a|ccl.net [mailto:owner-chemistry|a|ccl.net] >> Sent: Monday, January 30, 2006 3:41 PM >> To: Warren DeLano >> Subject: CCL: Stereo display >> >> Sent to CCL by: "Dr. Peter Bladon" [cbas25]_[strath.ac.uk] >> This is a multi-part message in MIME format. >> --------------040901060003010304080709 >> Content-Type: text/plain; charset=us-ascii; format=flowed >> Content-Transfer-Encoding: 7bit >> >> Dear Modellers, (Sorry 2 l's) >> >> There is a solution to the problems of the demise of CRT displays. >> >> This involves the use of a pair of LCD projectors. I have >> been thinking about this for some time, but only this week >> the mail-order distributor CPC in Preston, England has >> advertised a DLP projector for 499.50 GB pounds (roughly $750 >> US). What makes these interesting is the claim that they >> support SXGA (1280x1024) resolution. Two of these fitted with >> polarisers on the front of the lenses, connected to two >> display ports on a suitably programmed computer, focussed and >> superimposed on a (silver not beaded) screen, and viewed >> through inexpensive polarising spectacles would give the >> equivalent of what has traditionally been used to view stereo >> (photo) slides. >> >> The only bit missing is the necessary software to drive the >> display cards; maybe that has been solved already? >> >> The advantage of this approach is that it allows for viewing >> by groups of people without the expense of shutter spectacles. >> >> Peter Bladon >> Interprobe Chemical Services >> Gallowhill House, Larch Avenue >> Lenzie, Kirkintilloch >> Glasgow G66 4HX >> Scotland >> >> Phone: +44-(0)141-578-1109 >> Fax: +44-(0)141-776-7712 >> URL: http://www.interprobe.co.uk/inter/interprobe.html >> >> --------------040901060003010304080709 >> Content-Type: text/html; charset=us-ascii >> Content-Transfer-Encoding: 7bit >> >> > Transitional//EN"> >> > http-equiv="Content-Type"> >> >> >> >> Dear Modellers,  (Sorry 2 l's)
>>
There is a solution to the problems of the demise of CRT >> displays.

This involves the use of a pair of LCD >> projectors.  I have been thinking about this for some >> time, but only this week the mail-order distributor CPC in >> Preston, England has advertised a DLP projector for 499.50 GB >> pounds (roughly $750 US). What makes these interesting is the >> claim that they support SXGA (1280x1024) resolution. Two of >> these fitted with polarisers on the front of the lenses, >> connected to two display ports on a suitably programmed >> computer, focussed and superimposed on a (silver not beaded) >> screen, and viewed through inexpensive polarising spectacles >> would give the equivalent of what has traditionally been used >> to view stereo (photo) slides.

The only bit missing >> is the necessary software to drive the display cards; maybe >> that has been solved already?

The advantage of this >> approach is that it allows for viewing by groups of people >> without the expense of shutter spectacles. 

>> Peter Bladon
Interprobe Chemical Services
Gallowhill >> House,  Larch Avenue
Lenzie,   >> Kirkintilloch
Glasgow  G66 4HX
Scotland

>> Phone:   +44-(0)141-578-1109
>> Fax:     +44-(0)141-776-7712
>> URL:     > href="http://www.interprobe.co.uk/inter/interprobe.html">http: > //www.interprobe.co.uk/inter/interprobe.html
> >> >> --------------040901060003010304080709-- >> >> >> >> -= This is automatically added to each message by the mailing >> script =- To recover the email address of the author of the >> message, please change the strange characters on the top line >> to the |a| sign. You can also look up the X-Original-From: line >> in the mail header.> Conferences: >> http://server.ccl.net/chemistry/announcements/conferences/ >> >> Search Messages: http://www.ccl.net/htdig (login: ccl, >> Password: search)> >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> -+-+-+-+-+ >> >> >> >> >> >> >> >> > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > __________________________________________________________________ Brent P. Krueger phone: 616 395 7629 Assistant Professor fax: 616 395 7118 Hope College Department of Chemistry Holland, MI 49423 --Apple-Mail-69--691768353 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1
This works just fine in = Windows as well.=A0 Trivial really, once you have some decent way to = mount the projectors.

I would add that it is my = understanding that refresh rates have improved so much on LCD displays = that they are right on the verge of being suitable for crystal-eyes type = sequential stereo.=A0 So, don't despair about the demise of CRTs, = patience may yield a familiar solution.


Cheers,
Brent
=





On Jan 30, 2006, = at 8:42 PM, Warren DeLano warren:delsci.com wrote:

Sent to CCL by: "Warren DeLano" = [warren(0)delsci.com]
Peter,=A0

The only bit missing is the necessary software to = drive the=A0
display cards; maybe that has been solved = already?
On Linux at least, dual-headed = nVidia Quadro cards support a special
stereo = clone mode for precisely this situation.=A0 It is 100% = compatible
with existing stereo 3D software = using the OpenGL quadbuffer API, and so
one = digital projector simply gets the left image while the other = gets
the right.=A0 Both projectors display the = non-stereo content, so the
effect is = exactly like using shutter glasses on a CRT with
stereo-3D-in-a-window.

I don't know = if that same capability is available yet on Windows or Mac,
but it is a great solution for building inexpensive = "geowalls" with full
stereo 3D software = compatiblity.

Cheers,

--
Warren L. DeLano, = Ph.D.=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0
Principal = Scientist

. DeLano Scientific LLC =A0
. 400 = Oyster Point Blvd., Suite 213=A0 =A0= =A0 =A0 =A0 =A0
. South San = Francisco, CA 94080 USA=A0 = =A0
. Biz:(650)-872-0942=A0 Tech:(650)-872-0834=A0 =A0 =A0
. Fax:(650)-872-0273=A0 Cell:(650)-346-1154
. mailto:warren|a|delsci.com =A0 =A0 =A0


-----Original Message-----
From: owner-chemistry|a|ccl.net [mailto:owner-chemistry|a|ccl.net]=A0
Sent: = Monday, January 30, 2006 3:41 PM
To: Warren = DeLano
Subject: CCL: Stereo = display

Sent to CCL by: "Dr. Peter Bladon" = [cbas25]_[strath.ac.uk]=A0
This is = a multi-part message in MIME format.
Content-Transfer-Encoding: 7bit

Dear = Modellers,=A0 (Sorry 2 = l's)

There is a solution to the problems of the demise of = CRT displays.

This involves the use of a pair of LCD = projectors.=A0 I have=A0
been = thinking about this for some time, but only this week=A0
the = mail-order distributor CPC in Preston, England has=A0
=A0
US). = What makes these interesting is the claim that they=A0
support = SXGA (1280x1024) resolution. Two of these fitted with=A0
=A0
display = ports on a suitably programmed computer, focussed and=A0
=A0
through = inexpensive polarising spectacles would give the=A0
=A0
(photo) = slides.

The only bit missing is the necessary software to = drive the=A0
display cards; maybe that has been solved = already?

The advantage of this approach is that it allows for = viewing=A0
by groups of people without the expense of shutter = spectacles.=A0

Peter = Bladon
Interprobe Chemical = Services
Gallowhill House,=A0 Larch Avenue
Lenzie, =A0 = Kirkintilloch
Glasgow=A0 G66 4HX
Scotland

Phone: =A0 +44-(0)141-578-1109
Fax: =A0 =A0 = +44-(0)141-776-7712

Content-Transfer-Encoding: 7bit

=A0
=A0 = <meta content=3D"text/html;charset=3DISO-8859-1"=A0
=A0 = <title></title>
<body bgcolor=3D"#ffffff" = text=3D"#000000">
<font = size=3D"+1"><tt>Dear Modellers,&nbsp; (Sorry 2 = l's)<br>=A0
<br> There is a solution to the problems of = the demise of CRT=A0
displays. <br> <br> This involves the = use of a pair of LCD=A0
=A0
time, = but only this week the mail-order distributor CPC in=A0
Preston, = England has advertised a DLP projector for 499.50 GB=A0
pounds = (roughly $750 US). What makes these interesting is the=A0
claim = that they support SXGA (1280x1024) resolution. Two of=A0
these = fitted with polarisers on the front of the lenses,=A0
=A0
=A0
screen, = and viewed through inexpensive polarising spectacles=A0
would = give the equivalent of what has traditionally been used=A0
to view = stereo (photo) slides.<br> <br> The only bit missing=A0
is the = necessary software to drive the display cards; maybe=A0
that has = been solved already?<br> <br> The advantage of this=A0
approach = is that it allows for viewing by groups of people=A0
without = the expense of shutter spectacles.&nbsp; <br> <br>=A0
Peter = Bladon<br> Interprobe Chemical Services<br> Gallowhill=A0
=A0
=A0
=A0
=A0
=A0
href=3D"http://www.inte= rprobe.co.uk/inter/interprobe.html">http:
</body> = </html>




-=3D This is automatically added to each message by = the mailing=A0
script =3D- To recover the email address of the = author of the=A0
message, please change the strange characters on the = top line=A0
to the |a| sign. You can also look up the = X-Original-From: line=A0
in the = mail header.> Conferences:=A0

Search = Messages: http://www.ccl.net/htdig=A0 (login: ccl,=A0
=A0
-+-+-+-+-+











-=3D This is automatically added to each message by = the mailing script =3D-
To recover = the email address of the author of the message, please change
the strange characters on the top line to the ^_^ = sign. You can also
look up the = X-Original-From: line in the mail header.

E-mail to = subscribers: CHEMISTRY^_^ccl.net = or use:

E-mail to administrators: CHEMISTRY-REQUEST^_^ccl.net = or use

Subscribe/Unsubscribe:=A0

Before posting, check wait time = at: http://www.ccl.net

http:/= /server.ccl.net/chemistry/announcements/conferences/

Search = Messages: http://www.ccl.net/htdig=A0 (login: ccl, Password: = search)

If your mail bounces from CCL with 5.7.1 error, = check:






__________________________________________________________________=

Brent P. = Krueger =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 phone: =A0= =A0 616 395 7629

Assistant Professor=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 fax:=A0 =A0 =A0 =A0 =A0 =A0 616 395 = 7118

Hope = College

Department of Chemistry

Holland, MI =A0 = =A0 49423


= --Apple-Mail-69--691768353-- From owner-chemistry@ccl.net Tue Jan 31 09:11:00 2006 From: "Pradipta Bandyopadhyay pradipta*|*iitg.ernet.in" To: CCL Subject: CCL: setting up SMP linux machine for MPICH ! Message-Id: <-30717-060131090234-7552-4gvpNhMC3YrMNckXJtFaaA__server.ccl.net> X-Original-From: "Pradipta Bandyopadhyay" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 31 Jan 2006 19:15:25 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Pradipta Bandyopadhyay" [pradipta a iitg.ernet.in] Hello, I have one dual processor SMP linux machine. I have installed MPICH, however it seems the CPUs cannot communicate with each other. I followed the MPICH documentation but not sure what is missing. My starting point is /sbin/ifconfig -- this gives eth0 external IP eth1 192.168.0.11 lo 127.0.0.1 Can someone please tell me what are the steps so that cpus can communicate? thanks, Pradipta Dr. Pradipta Bandyopadhyay Assistant Professor Dept. of Biotechnology Indian Institute of Technology, Guwahati Phone: 91-361-258-2213 (office) e-mail: pradipta() iitg.ernet.in web: http://202.141.80.5/~pradipta/Pradipta.htm ----------------------------------------------------------------------------------- This email was sent from IIT Guwahati Webmail. If you are not the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated. http://www.iitg.ernet.in From owner-chemistry@ccl.net Tue Jan 31 09:46:01 2006 From: "Ru-Zhen Li r.li.===.qmul.ac.uk" To: CCL Subject: CCL: change the number of digits?D Message-Id: <-30718-060131073848-16912-1ReyKP1JgkHXeavq04YZ0w===server.ccl.net> X-Original-From: "Ru-Zhen Li" Content-Type: multipart/alternative; boundary="----=_NextPart_000_005C_01C62659.51A91C60" Date: Tue, 31 Jan 2006 11:27:29 -0000 MIME-Version: 1.0 Sent to CCL by: "Ru-Zhen Li" [r.li(0)qmul.ac.uk] This is a multi-part message in MIME format. ------=_NextPart_000_005C_01C62659.51A91C60 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all, does anybody knows any code to change the accuracy of the numbers? for = e.g 0.3096397776 =3D> 0.30963978 -0.2621268981E-02 =3D> -0.26212690E-02 or -0.00262127 Thanks! Best wishes, Ruzhen ------=_NextPart_000_005C_01C62659.51A91C60 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear all,
 
does anybody knows any code to change = the accuracy=20 of the numbers? for e.g
 
 0.3096397776  =3D>  = 0.30963978
-0.2621268981E-02 =3D> = -0.26212690E-02 =20 or  -0.00262127
 
Thanks!
 
Best wishes,
 
Ruzhen
 
------=_NextPart_000_005C_01C62659.51A91C60-- From owner-chemistry@ccl.net Tue Jan 31 10:22:00 2006 From: "Mgr. Lubos Vrbka lubos.vrbka/a\uochb.cas.cz" To: CCL Subject: CCL: setting up SMP linux machine for MPICH ! Message-Id: <-30719-060131102003-13784-7jq+J5JjBhj9qQY+IcucEw . server.ccl.net> X-Original-From: "Mgr. Lubos Vrbka" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-2; format=flowed Date: Tue, 31 Jan 2006 16:19:49 +0100 MIME-Version: 1.0 Sent to CCL by: "Mgr. Lubos Vrbka" [lubos.vrbka-#-uochb.cas.cz] hi, > I have one dual processor SMP linux machine. I have installed MPICH, > however it seems the CPUs cannot communicate with each other. I followed > the MPICH documentation but not sure what is missing. > My starting point is > /sbin/ifconfig -- this gives > > eth0 external IP > > eth1 192.168.0.11 > > lo 127.0.0.1 > > Can someone please tell me what are the steps so that cpus can communicate? don't know what you mean by the last sentence - to utilize both processors in one application at the same time, it has to be explicitly written (and compiled in a special way) to support parallel execution. moreover, MPI on SMP machine has nothing to do with ethernet interfaces. there should be a test suite bundled with MPI, so you should try to run it and see whether (and how) it works. namely - compile the MPI application with mpicc/mpif77/whatever compiler it needs (these are usually 'frontends' provided by MPICH for compilers available on your system). then you have to start MPI environment (differs between MPICH version 1 and 2) and then use the program mpirun to run the application itself. regards, -- ..................................................... Mgr. Lubos Vrbka Center for Biomolecules and Complex Molecular Systems Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Prague, Czech Republic http://www.molecular.cz/~vrbka ..................................................... From owner-chemistry@ccl.net Tue Jan 31 10:56:00 2006 From: "John Hearns john.hearns=streamline-computing.com" To: CCL Subject: CCL: setting up SMP linux machine for MPICH ! Message-Id: <-30720-060131102106-14048-rsHEOiLM8Kroy5ID8Dt9Uw .. server.ccl.net> X-Original-From: John Hearns Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Tue, 31 Jan 2006 15:20:30 +0000 Mime-Version: 1.0 Sent to CCL by: John Hearns [john.hearns,streamline-computing.com] On Tue, 2006-01-31 at 09:14 -0500, Pradipta Bandyopadhyay pradipta*| *iitg.ernet.in wrote: > Sent to CCL by: "Pradipta Bandyopadhyay" [pradipta a iitg.ernet.in] > Hello, > > I have one dual processor SMP linux machine. I have installed MPICH, > however it seems the CPUs cannot communicate with each other. I followed > the MPICH documentation but not sure what is missing. > Emmmm... a dual-core machine will appear to the operating system just like a dual CPU SMP machine. Please run 'cat /proc/cpuinfo' and you will see what I mean. The two CPUs do not need different IP addresses. I assume from your email that you have compiled mpich using the ch_p4 device? Have you used -comm=shared also? I think all you need to do is put a localhost:2 in your machines file. From owner-chemistry@ccl.net Tue Jan 31 11:31:00 2006 From: "Deng, Jun jdeng]=[ppg.com" To: CCL Subject: CCL: How to quantify pi-pi interaction energy Message-Id: <-30721-060131101358-12356-E+pXyK/+Cp8DQ2RKwcuAOQ]![server.ccl.net> X-Original-From: "Deng, Jun" content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="US-ASCII" Date: Tue, 31 Jan 2006 09:26:50 -0500 MIME-Version: 1.0 Sent to CCL by: "Deng, Jun" [jdeng.:.ppg.com] Dear colleges: I would like to quantify the pi-pi interaction energy among various aromatic systems with various steric or electronic substitutions. I have read some papers on this subject, but they are mainly focused on small system like Benzene ring. Do you have any suggestion on how to carry out this kind of study? Thank you in advance! Jun Deng PPG Industries From owner-chemistry@ccl.net Tue Jan 31 13:03:00 2006 From: "Nelson Fonseca nfonseca[*]dq.ua.pt" To: CCL Subject: CCL: setting up SMP linux machine for MPICH ! Message-Id: <-30722-060131102106-12345-ShQ4AqgMEs482NVYDkxPDA a server.ccl.net> X-Original-From: Nelson Fonseca Date: Tue, 31 Jan 2006 14:54:56 +0000 Sent to CCL by: Nelson Fonseca [nfonseca!^!dq.ua.pt] On Tue, 2006-01-31 at 09:19 -0500, Pradipta Bandyopadhyay pradipta*| *iitg.ernet.in wrote: > Sent to CCL by: "Pradipta Bandyopadhyay" [pradipta a iitg.ernet.in] > Hello, > > I have one dual processor SMP linux machine. I have installed MPICH, > however it seems the CPUs cannot communicate with each other. I followed > the MPICH documentation but not sure what is missing. > > My starting point is > > /sbin/ifconfig -- this gives > > eth0 external IP > > eth1 192.168.0.11 > > lo 127.0.0.1 > > Can someone please tell me what are the steps so that cpus can communicate? > > thanks, > > Pradipta > > > Dr. Pradipta Bandyopadhyay > Assistant Professor > Dept. of Biotechnology > Indian Institute of Technology, Guwahati > Phone: 91-361-258-2213 (office) > e-mail: pradipta%%iitg.ernet.in > web: http://202.141.80.5/~pradipta/Pradipta.htm > > Nelson Fonseca Dear Dr. Pradipta Bandyopadhyay Fisrt point: what version of mpich are you using? im familiar with the new mpich2 implementation. I can help you if the version you use is mpich2. I have recently implemented a beowulf cluster in my computational lab and i have done all the work. Maybe my experience can help you to solve your problem. Regards, Nelson Fonseca Chemistry Department University of Aveiro Portugal =================== Edited by jkl]![ccl.net: removed HTML and application/pgp-signature attachments From owner-chemistry@ccl.net Tue Jan 31 13:38:00 2006 From: "Mark Thompson mark:arguslab.com" To: CCL Subject: CCL: suggestions for manual docking and building Message-Id: <-30723-060131112453-14775-u+6FMHPquX5VQcA5W4QCAA*server.ccl.net> X-Original-From: Mark Thompson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 31 Jan 2006 08:24:44 -0800 MIME-Version: 1.0 Sent to CCL by: Mark Thompson [mark||arguslab.com] Hi Bruce, ArgusLab is free and had great docking capabilities. It does most of what you require and has drug docking tutorials. http://www.arguslab.com to obtain the program. Mark Thompson Seattle, WA >>I was wondering if people could suggest a good program for manually >>and interactively building protein-ligand or nucleic acid-ligand >>complexes. Characteristics of the ideal program are: >> >>- Direct. I'd like to be able to grab one molecule and maneuver it >>into a position I think is interesting using simple, direct mouse and/ >>or keyboard controls. >> >>- Easily loaded. The molecules - either macro or micro - would most >>likely come from different pdb files, though support of other formats >>would also be helpful. A minimum of file preparation/conversion is >>desirable. >> >>- Intuitive. The students who pass through my lab should be able to >>just pick it up and go; we need a tool to support our research, >>rather than a system to dedicate our efforts to mastering. >> >>- Available for common cheap platforms. I'd like to use this on PC's >>in my lab or on my Mac laptop, or both. >> >>- Supports hardware stereo. It seems to me that that's the best way >>to build. >> >>- Free. Or cheap. Or at least a good value worthy of an investment. >> >>I welcome all suggestions, and will summarize what I learn. >> >>ciao, >>Bruce Palfey >>Department of Biological Chemistry >>University of Michigan Medical School >>Ann Arbor, MI 48109-0606 >> >> >> >> >> ---------------------------- Mark Thompson mark[]arguslab.com http://www.arguslab.com ---------------------------- From owner-chemistry@ccl.net Tue Jan 31 14:13:00 2006 From: "Purisima, Enrico Enrico.Purisima++cnrc-nrc.gc.ca" To: CCL Subject: CCL: Stereo display Message-Id: <-30724-060131121829-19247-oeEqXTleQjruy5Zunf97dA-.-server.ccl.net> X-Original-From: "Purisima, Enrico" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 31 Jan 2006 11:31:04 -0500 MIME-Version: 1.0 Sent to CCL by: "Purisima, Enrico" [Enrico.Purisima(a)cnrc-nrc.gc.ca] One thing to watch out for if you're using two projectors is that the projectors need to be DLP and not LCD. The light coming out of LCD projectors is polarized (differently for each primary RGB color) and will cause weird color shifts when used with polarized glasses. Enrico Biotechnology Research Institute National Research Council of Canada (514) 496-6343 Enrico.Purisima.:.nrc.ca -----Original Message----- > From: owner-chemistry.:.ccl.net [mailto:owner-chemistry.:.ccl.net] Sent: Tuesday, January 31, 2006 7:47 AM To: Purisima, Enrico O. Subject: CCL: Stereo display Sent to CCL by: Brent Krueger [kruegerb,hope.edu] --Apple-Mail-69--691768353 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed This works just fine in Windows as well. Trivial really, once you have some decent way to mount the projectors. I would add that it is my understanding that refresh rates have improved so much on LCD displays that they are right on the verge of being suitable for crystal-eyes type sequential stereo. So, don't despair about the demise of CRTs, patience may yield a familiar solution. Cheers, Brent On Jan 30, 2006, at 8:42 PM, Warren DeLano warren:delsci.com wrote: > Sent to CCL by: "Warren DeLano" [warren(0)delsci.com] > Peter, > >> The only bit missing is the necessary software to drive the display >> cards; maybe that has been solved already? > > On Linux at least, dual-headed nVidia Quadro cards support a special > stereo clone mode for precisely this situation. It is 100% compatible > with existing stereo 3D software using the OpenGL quadbuffer API, > and so > one digital projector simply gets the left image while the other gets > the right. Both projectors display the non-stereo content, so the > effect is exactly like using shutter glasses on a CRT with > stereo-3D-in-a-window. > > I don't know if that same capability is available yet on Windows or > Mac, > but it is a great solution for building inexpensive "geowalls" with > full > stereo 3D software compatiblity. > > Cheers, > Warren > > -- > Warren L. DeLano, Ph.D. > Principal Scientist > > . DeLano Scientific LLC > . 400 Oyster Point Blvd., Suite 213 > . South San Francisco, CA 94080 USA > . Biz:(650)-872-0942 Tech:(650)-872-0834 > . Fax:(650)-872-0273 Cell:(650)-346-1154 > . mailto:warren|a|delsci.com > > >> -----Original Message----- >> From: owner-chemistry|a|ccl.net [mailto:owner-chemistry|a|ccl.net] >> Sent: Monday, January 30, 2006 3:41 PM >> To: Warren DeLano >> Subject: CCL: Stereo display >> >> Sent to CCL by: "Dr. Peter Bladon" [cbas25]_[strath.ac.uk] This is a >> multi-part message in MIME format. >> --------------040901060003010304080709 >> Content-Type: text/plain; charset=us-ascii; format=flowed >> Content-Transfer-Encoding: 7bit >> >> Dear Modellers, (Sorry 2 l's) >> >> There is a solution to the problems of the demise of CRT displays. >> >> This involves the use of a pair of LCD projectors. I have been >> thinking about this for some time, but only this week the mail-order >> distributor CPC in Preston, England has advertised a DLP projector >> for 499.50 GB pounds (roughly $750 US). What makes these interesting >> is the claim that they support SXGA (1280x1024) resolution. Two of >> these fitted with polarisers on the front of the lenses, connected to >> two display ports on a suitably programmed computer, focussed and >> superimposed on a (silver not beaded) screen, and viewed >> through inexpensive polarising spectacles would give the >> equivalent of what has traditionally been used to view stereo >> (photo) slides. >> >> The only bit missing is the necessary software to drive the display >> cards; maybe that has been solved already? >> >> The advantage of this approach is that it allows for viewing by >> groups of people without the expense of shutter spectacles. >> >> Peter Bladon >> Interprobe Chemical Services >> Gallowhill House, Larch Avenue >> Lenzie, Kirkintilloch >> Glasgow G66 4HX >> Scotland >> >> Phone: +44-(0)141-578-1109 >> Fax: +44-(0)141-776-7712 >> URL: http://www.interprobe.co.uk/inter/interprobe.html From owner-chemistry@ccl.net Tue Jan 31 14:47:00 2006 From: "Bryan Wong usagi01^-^gmail.com" To: CCL Subject: CCL:G: quartet excited states/Gaussian manual example Message-Id: <-30725-060131140957-28551-eIHOxR2X4oPLGLCCW9UTNw-$-server.ccl.net> X-Original-From: "Bryan Wong" Sent to CCL by: "Bryan Wong" [usagi01|a|gmail.com] Hi, I would like to calculate the lowest 3 quartet states of the neutral CaF radical using the SAC-CI program in Gaussian. My question is should the route section of my input be for the closed shell reference state: SAC-CI=(Full,Quartet=(NState=(3,0,0,0)))/6-31G(2df,2pd) CaF -1 1 F Ca 1 1.5 Or should it be for the open shell (ROHF) reference state: ROHF/6-31G(2df,2pd) SAC-CI=(Full,Quartet=(NState=(3,0,0,0))) CaF 0 2 F Ca 1 1.5 The online Gaussian manual (http://www.gaussian.com/g_ur/k_sac-ci.htm) on the Examples section seems to indicate that the ROHF wavefunction should be used for the quartet states, but the examples in the /g03/tests/com section (such as test648.com) indicate that the closed shell reference state should be used. Thanks, Bryan From owner-chemistry@ccl.net Tue Jan 31 17:13:00 2006 From: "Stuart McKay smckay_._iris3d.com" To: CCL Subject: CCL: [ccp4bb]: Current Stereo 3D Display Info Message-Id: <-30727-060131151328-2261-UfkgLw0gPYi/nBhRb7yUsA- -server.ccl.net> X-Original-From: "Stuart McKay" Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=response Date: Tue, 31 Jan 2006 19:25:27 -0000 MIME-Version: 1.0 Sent to CCL by: "Stuart McKay" [smckay[A]iris3d.com] I know I am biased, but I would say you need to keep in mind the resolution of the system and what you plan to do with it, i.e., do you ever want to work in 2D on the screen or be able to read text? A lot of autostereo solutions based on LCDs use lenticular screens or parallax barriers to present left and right eye views concurrently (this necessarily reduces the horizontal resolution by half). Most also have a very small sweetspot within which you must be positioned to see in 3D and do tend to suffer from Ghosting or double images unless you are not EXACTLY in the right viewing zone. Suggest www.stereo3d.com for an overview of what's out there in relation to LCD solutions and www.iris3d.com for very high resolution (UXGA and above) professional kit. The sharp system you mention is based on the parallax barrier approach and so does enable 2D/3D switching, but does suffer from low horizontal resolution (half-SXGA from memory) and has stereo-cross talk........but as said previously, this could be OK if you are looking for a quick review tool or presentation system - IMHO not a serious worktool for very high end stereo visualisation. The PLANAR system gets round the resolution issue by using 2 LCD panels, but does still use polarising glasses and so will suffer from cross-talk - It delivers SXGA resolution on a 17" image size. Stuart McKay, PhD CEO IRIS-3D Ltd James Weir Building 75 Montrose St Glasgow G1 1XJ Scotland, UK (T) +44-141-548-2423 (F) +44-141-552-5105 (M) +44 7786 073663 http://www.iris3d.com ----- Original Message ----- > From: "Juergen Bosch" To: "STEWART TURLEY" Cc: "Warren DeLano" ; ; ; ; ; ; "CCL Subscribers" Sent: Tuesday, January 31, 2006 6:39 PM Subject: Re: [ccp4bb]: Current Stereo 3D Display Info *** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk *** Anybody ever tried one of these ? http://store.sharpsystems.com/product.asp?sku=2555920 more details also here: http://www.sharp3d.com/technology/howsharp3dworks/ Juergen STEWART TURLEY wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > I saw a demo a coupte of years ago of a nice compact stereo display > which uses 2 LCD monitors and a beam-splitter mirror. It requires only > passive polarizing glasses and worked very nicely for the application they > were targeting at the time (stereo photography). The systme is descibed > in the paper below, and you can ask for prices at the planar.com web page > (haven't done so myself yet) > > > > http://www.planar.com/Advantages/Innovation/docs/SPIE_Elec_Imaging05_Final.pdf > > > Stewart > > On Sat, 28 Jan 2006, Warren DeLano wrote: > >> *** For details on how to be removed from this list visit the *** >> *** CCP4 home page http://www.ccp4.ac.uk *** >> >> >> Folks, >> >> Whether you favor Macintosh, Linux, or Windows for stereo 3D >> visualization, you're going to need some specific (and increasingly >> rare) hardware. >> >> To help you find it, we've just updated our information page on >> stereo-3D-capable displays, cards, emitters, and glasses: >> >> http://pymol.sf.net/stereo3d.html >> >> Remarkably, we can now only find one company selling a brand new CRT >> monitor suitable for stereo 3D. If you find any others, please do let >> us know! >> >> Cheers, >> Warren >> >> -- >> Warren L. DeLano, Ph.D. >> Principal Scientist >> >> . DeLano Scientific LLC >> . 400 Oyster Point Blvd., Suite 213 >> . South San Francisco, CA 94080 USA >> . Biz:(650)-872-0942 Tech:(650)-872-0834 >> . Fax:(650)-872-0273 Cell:(650)-346-1154 >> . mailto:warren-.-delsci.com >> >> >> > > > Stewart Turley > Biochemistry Department > K-440 Health Science Building > University of Washington 357742 > Seattle, Wa, 98195 > > Phone 206 616 4509 > turley-.-u.washington.edu > > > -- Jürgen Bosch Howard Hughes Medical Institute and University of Washington Dept. of Biochemistry, K-418 1705 NE Pacific Street Seattle, WA 98195 Box 357742 Phone: +1-206-616-4542 FAX: +1-206-685-7002 From owner-chemistry@ccl.net Tue Jan 31 17:48:00 2006 From: "Juergen Bosch jbosch]_[u.washington.edu" To: CCL Subject: CCL: [ccp4bb]: Current Stereo 3D Display Info Message-Id: <-30728-060131145003-23549-OaJC3SQby+alT0+DmFFRqQ:server.ccl.net> X-Original-From: Juergen Bosch Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 31 Jan 2006 10:39:41 -0800 MIME-Version: 1.0 Sent to CCL by: Juergen Bosch [jbosch . u.washington.edu] Anybody ever tried one of these ? http://store.sharpsystems.com/product.asp?sku=2555920 more details also here: http://www.sharp3d.com/technology/howsharp3dworks/ Juergen STEWART TURLEY wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > I saw a demo a coupte of years ago of a nice compact stereo > display which uses 2 LCD monitors and a beam-splitter mirror. It > requires only passive polarizing glasses and worked very nicely for > the application they were targeting at the time (stereo photography). > The systme is descibed in the paper below, and you can ask for prices > at the planar.com web page (haven't done so myself yet) > > > > http://www.planar.com/Advantages/Innovation/docs/SPIE_Elec_Imaging05_Final.pdf > > > > Stewart > > On Sat, 28 Jan 2006, Warren DeLano wrote: > >> *** For details on how to be removed from this list visit the *** >> *** CCP4 home page http://www.ccp4.ac.uk *** >> >> >> Folks, >> >> Whether you favor Macintosh, Linux, or Windows for stereo 3D >> visualization, you're going to need some specific (and increasingly >> rare) hardware. >> >> To help you find it, we've just updated our information page on >> stereo-3D-capable displays, cards, emitters, and glasses: >> >> http://pymol.sf.net/stereo3d.html >> >> Remarkably, we can now only find one company selling a brand new CRT >> monitor suitable for stereo 3D. If you find any others, please do let >> us know! >> >> Cheers, >> Warren >> >> -- >> Warren L. DeLano, Ph.D. >> Principal Scientist >> >> . DeLano Scientific LLC >> . 400 Oyster Point Blvd., Suite 213 >> . South San Francisco, CA 94080 USA >> . Biz:(650)-872-0942 Tech:(650)-872-0834 >> . Fax:(650)-872-0273 Cell:(650)-346-1154 >> . mailto:warren,delsci.com >> >> >> > > > Stewart Turley > Biochemistry Department > K-440 Health Science Building > University of Washington 357742 > Seattle, Wa, 98195 > > Phone 206 616 4509 > turley,u.washington.edu > > > -- Jürgen Bosch Howard Hughes Medical Institute and University of Washington Dept. of Biochemistry, K-418 1705 NE Pacific Street Seattle, WA 98195 Box 357742 Phone: +1-206-616-4542 FAX: +1-206-685-7002 From owner-chemistry@ccl.net Tue Jan 31 18:23:00 2006 From: "STEWART TURLEY turley . u.washington.edu" To: CCL Subject: CCL: [ccp4bb]: Current Stereo 3D Display Info Message-Id: <-30729-060131142346-32643-+rWKkXBrzPIeh0pjOJhYaw- -server.ccl.net> X-Original-From: STEWART TURLEY Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Tue, 31 Jan 2006 09:38:14 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: STEWART TURLEY [turley#%#u.washington.edu] I saw a demo a coupte of years ago of a nice compact stereo display which uses 2 LCD monitors and a beam-splitter mirror. It requires only passive polarizing glasses and worked very nicely for the application they were targeting at the time (stereo photography). The systme is descibed in the paper below, and you can ask for prices at the planar.com web page (haven't done so myself yet) http://www.planar.com/Advantages/Innovation/docs/SPIE_Elec_Imaging05_Final.pdf Stewart On Sat, 28 Jan 2006, Warren DeLano wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Folks, > > Whether you favor Macintosh, Linux, or Windows for stereo 3D > visualization, you're going to need some specific (and increasingly > rare) hardware. > > To help you find it, we've just updated our information page on > stereo-3D-capable displays, cards, emitters, and glasses: > > http://pymol.sf.net/stereo3d.html > > Remarkably, we can now only find one company selling a brand new CRT > monitor suitable for stereo 3D. If you find any others, please do let > us know! > > Cheers, > Warren > > -- > Warren L. DeLano, Ph.D. > Principal Scientist > > . DeLano Scientific LLC > . 400 Oyster Point Blvd., Suite 213 > . South San Francisco, CA 94080 USA > . Biz:(650)-872-0942 Tech:(650)-872-0834 > . Fax:(650)-872-0273 Cell:(650)-346-1154 > . mailto:warren- -delsci.com > > > Stewart Turley Biochemistry Department K-440 Health Science Building University of Washington 357742 Seattle, Wa, 98195 Phone 206 616 4509 turley- -u.washington.edu From owner-chemistry@ccl.net Tue Jan 31 21:15:01 2006 From: "Pablo F. Salazar Pablo.Salazar%chemail.tamu.edu" To: CCL Subject: CCL: [Fwd: W:CCL g3theory] Message-Id: <-30730-060131180432-17314-+gEolFXpKDC4Q7iroNOiTg,server.ccl.net> X-Original-From: "Pablo F. Salazar" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Tue, 31 Jan 2006 16:01:59 -0600 MIME-Version: 1.0 Sent to CCL by: "Pablo F. Salazar" [Pablo.Salazar]~[chemail.tamu.edu] -----Original Message----- > From: "Computational Chemistry List" To: "Pablo Felix Salazar" Date: Tue, 31 Jan 2006 16:40:10 -0500 (EST) Subject: [Fwd: W:CCL g3theory] Please resent your message to the right address. To send it to CCL subscribers, you either have to send it to chemistry() ccl.net or choose [Subscribers] on the mail sending Web form. Jan ---------------------------- Original Message ---------------------------- Subject: W:CCL g3theory > From: "Pablo Felix Salazar" Date: Tue, January 31, 2006 4:37 pm To: chemistry-request() ccl.net -------------------------------------------------------------------------- Roger, you should take G3(0K), that value include the zpe, G3(0k)=E+Ezpe, I run your molecules in G3B3 and my results do not coincide with yours in C, P, PH2 molecule. CH4=1642.2 kJ/mol 608.3 kJ/mol . Eo(H) = -0.501087, Eo(P)=-341.117251, Eo(C)=-37.828452, Eo(CH4)= -40.45828, Eo(PH2)= -342.351114. Pablo F Salazar Deparment Chemical Engineering 3122 TAMU College Station, TX 77843-3122 Phone and Fax 979-862-1329 -- Computational Chemistry List Attn. Jan K. Labanowski Columbus, OH 43221 http://www.ccl.net E-mail: chemistry-request() ccl.net or ccl() ccl.net From owner-chemistry@ccl.net Tue Jan 31 21:50:00 2006 From: "Peter Gannett pgannett^hsc.wvu.edu" To: CCL Subject: CCL: Dynamol Update Message-Id: <-30731-060131205155-8265-TNnFDgQi2k9KpBXwgExo1A _ server.ccl.net> X-Original-From: "Peter Gannett" Content-Type: multipart/alternative; boundary="=__Part35179BED.0__=" Date: Tue, 31 Jan 2006 20:50:53 -0500 Mime-Version: 1.0 Sent to CCL by: "Peter Gannett" [pgannett[a]hsc.wvu.edu] This is a MIME message. If you are reading this text, you may want to consider changing to a mail reader or gateway that understands how to properly handle MIME multipart messages. --=__Part35179BED.0__= Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Will this installation work on a Redhat flavor of linux? The gz file says fedora. Thanks. Pete >>> owner-chemistry-x-ccl.net 01/25/06 1:39 PM >>> Sent to CCL by: john furr [john.furr__gmail.com] ------=_Part_837_9052651.1138205595542 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline It has been brought to my attention that I have not included install instructions for the Linux versions of Dynamol. For those that are interested: right click on the download link and choose save as: gunzip dynamol-install.gz chmod +x dynamol-install ./dynamol-intstall **Note the archive is self installing and it is important to preserve the exact name "dynamol-install" Run the last step as root to install system wide...or as a normal user for a local install. Cheers John Furr Dynamol Inc. http://www.dynamol.com john.furr*_*gmail.com ------=_Part_837_9052651.1138205595542 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline It has been brought to my attention that I have not included install instru= ctions for the Linux versions of Dynamol. 

For those that are interested:

right click on the download link and choose save as:

gunzip dynamol-install.gz
chmod +x dynamol-install
./dynamol-intstall

**Note the archive is self installing and it is important to preserve the exact name "dynamol-install"  Run the last step as root = to install system wide...or as a normal user for a local install.

Cheers

John Furr
Dynamol Inc.
john.furr*_*gmail.com
------=_Part_837_9052651.1138205595542--http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--=__Part35179BED.0__= Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Description: HTML
Will this installation work on a Redhat flavor of linux?  The gz = file says fedora.  Thanks.
 
Pete

>>> owner-chemistry-x-ccl.net 01/25/06 1:39 PM = >>>
Sent to CCL by: john furr [john.furr__gmail.c= om]
------=3D_Part_837_9052651.1138205595542
Content-Type: text/plain= ; charset=3DISO-8859-1
Content-Transfer-Encoding: quoted-printable
Co= ntent-Disposition: inline

It has been brought to my attention that = I have not included install
instructions for the Linux versions of = Dynamol.

For those that are interested:

right click on the = download link and choose save as:

gunzip dynamol-install.gz
chmod= +x dynamol-install
./dynamol-intstall

**Note the archive is = self installing and it is important to preserve the
exact name = "dynamol-install"  Run the last step as root to install system
wide= ...or as a normal user for a local install.

Cheers

John = Furr
Dynamol Inc.
http://www.dynam= ol.com
john.furr*_*gmail.com

------=3D_Part_837_9052651.11382= 05595542
Content-Type: text/html; charset=3DISO-8859-1
Content-Transf= er-Encoding: quoted-printable
Content-Disposition: inline

It has = been brought to my attention that I have not included install instru=3D
= ctions for the Linux versions of Dynamol.&nbsp; <br>
<br>= ;
For those that are interested:<br>
<br>
right click = on the download link and choose save as:<br>
<br>
gunzip = dynamol-install.gz<br>
chmod +x dynamol-install<br>
./dyn= amol-intstall<br>
<br>
**Note the archive is self = installing and it is important to preserve
the exact name &quot;dyna= mol-install&quot;&nbsp; Run the last step as root =3D
to
inst= all system wide...or as a normal user for a local install.<br>
<= ;br>
Cheers<br>
<br>
John Furr<br>
Dynamol= Inc.<br>
<a href=3D3D"http://www.dynamol.com">http= ://www.dynamol.com</a><br>
<a href=3D3D"mailto:john.furr*_*gmail.com">john.fur= r*_*gmail.com</a><br>

------=3D_Part_837_9052651.1138205= 595542--



-=3D This is automatically added to each message = by the mailing script =3D-
To recover the email address of the author = of the message, please change
the strange characters on the top line to = the -x- sign. You can also
look up the X-Original-From: line in the mail = header.
 &n= bsp;    http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail = to administrators: CHEMISTRY-REQUEST-x-ccl.net or use
   &n= bsp;  http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscrib= e:
      http://www.ccl.net/chemistry/sub_unsub.shtml
Before posting, check wait time at: http://= www.ccl.net

Job: http://www.= ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements= /conferences/

Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: = search)
&n= bsp;     ht= tp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/i= nstructions/

-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-= +-+-+-+-+-+-+-+-+-+-+



--=__Part35179BED.0__=-- From owner-chemistry@ccl.net Tue Jan 31 22:25:00 2006 From: "Lisa Subissati lsubissati**chemcomp.com" To: CCL Subject: CCL: Press Release: CCG User Group Meeting Message-Id: <-30732-060131151945-123456-oAF2kHxo+SIcItG9QMbu2w _ server.ccl.net> X-Original-From: "Lisa Subissati" Date: Tue, 31 Jan 2006 15:21:10 -0500 Sent to CCL by: "Lisa Subissati" [lsubissati|chemcomp.com] North American User Group Meeting 2006 June 27-30, 2006 Montreal, Canada Chemical Computing Group is pleased to announce the annual North American User Group Meeting. The two-day meeting will include talks and software demonstrations by MOE users describing research projects utilizing the MOE software. CCG staff will present recent developments and future directions in MOE. The current speaker list is now available, visit http://www.chemcomp.com/ugm-2006-program.htm MOE Training is included in the conference fee, and laptop computers with the MOE software will be available for participants. CCG invites MOE users to present either a talk, software demonstration, or a poster of their research, and how MOE is used to advance their work. Proposals are accepted using the online Talk & Poster Submission form (www.chemcomp.com/ugm-2006-submit.htm). Registration fees will be waived for speakers. Abstract deadline is February 24, 2006. Register on or before March 31, 2006 and conference fees are $300 U.S. After April 1, 2006 fees are $400 U.S. More information on the meeting and accommodation details can be found on http://www.chemcomp.com/ugm-2006.htm. To speak with someone directly please contact Lisa Subissati at: 514 393 1055 ext. 43. [Edited by jkl-,-ccl.net - removed attached jpg file] From owner-chemistry@ccl.net Tue Jan 31 23:00:03 2006 From: "Eric Hu yhu_2003*|*yahoo.com" To: CCL Subject: CCL: software or online server to predict protein flexibility Message-Id: <-30733-060131212111-12664-uP7lEtBqZDXMJ09U9u6PPA%server.ccl.net> X-Original-From: Eric Hu Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-463592542-1138756865=:19763" Date: Tue, 31 Jan 2006 17:21:05 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Eric Hu [yhu_2003],[yahoo.com] --0-463592542-1138756865=:19763 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, I wonder if any service exists to predict what part of a given protein is likely to be flexible or inducible upon binding with other proteins. Thanks. Eric --------------------------------- Yahoo! Autos. Looking for a sweet ride? Get pricing, reviews, & more on new and used cars. --0-463592542-1138756865=:19763 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi, I wonder if any service exists to predict what part of a given protein is likely to be flexible or inducible upon binding with other proteins. Thanks.

Eric

Yahoo! Autos. Looking for a sweet ride? Get pricing, reviews, & more on new and used cars. --0-463592542-1138756865=:19763--