From owner-chemistry@ccl.net Tue Feb 13 00:09:00 2007 From: "Wayne Steinmetz WES04747^-^pomona.edu" To: CCL Subject: CCL:G: ERROR in running gaussian Message-Id: <-33593-070212192926-12345-j7cOgrO9jvniDVVet6Fa8A|*|server.ccl.net> X-Original-From: "Wayne Steinmetz" Date: Mon, 12 Feb 2007 15:24:51 -0800 Sent to CCL by: "Wayne Steinmetz" [WES04747:-:pomona.edu] I regret that I an unable to invest more time in this. BOL, the structure of the alkaloid boldine?, is an amine hydrochloride. I deleted the chloride AND fixed up the dangling valences. It then ran fine but with a net charge of +1. I was unable to read ipomovarg.xyz using Babel. I checked the file with a text editor and concluded that we have a formatting problem. That is, the file does not quite fit the format for the xyz file type. [*** jkl*o*ccl.net moved file from the attchment to the CCL at: http://www.ccl.net/temp/BOLr1_pdb.txt since the application/something attachments are not allowed on CCL ***] In all the cases that you have provided, an organic chemist would spot the problems and suggest a fix. I am a physical chemist but have some experience with organic chemistry. Do you have a colleague who is an organic chemist. I personally do not use Gaussian as the interface is very cumbersome. I use Spartan. In cases where I must use Gaussian, I start the calculation with Spartan and finish the job with Gaussian. Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-607-7726 Email: wsteinmetz*o*pomona.edu WWW: pages.pomona.edu/~wsteinmetz --------------- From: owner-chemistry*o*ccl.net [mailto:owner-chemistry*o*ccl.net] Sent: Sunday, February 11, 2007 5:40 AM To: Wayne Steinmetz Subject: CCL:G: ERROR in running gaussian i am sending two new files with the same problem( error shown in the input files by gaussian).Please comment. thanks On 2/9/07, Tamas Gunda tgunda2.~!~.puma.unideb.hu Sent to CCL by: "Tamas Gunda" [tgunda2---puma.unideb.hu ] I checked the pdb file and it is very odd. The structure is distorted. It seems as if it would have been originally an x-ray file and it was converted to Cartesian coordinates using wrong cell parameters. You should step back and re-check the coordinates from the original source. Prof. Tamas E. Gunda Dept. of Pharmaceutical Chemistry University of Debrecen H-4010 Debrecen, POBox 36 Hungary tgunda2 {at} puma.unideb.hu ----- Original Message ----- > From: "neeraj misra misraneeraj###gmail.com" To: "Gunda, Tamas " Sent: Friday, February 09, 2007 0:33 Subject: CCL:G: ERROR in running gaussian > > Sent to CCL by: "neeraj misra" [misraneeraj(0)gmail.com] > > I AM REPEATEDLY GETTING AN ERROR FOR THE FOLLOWING STRUCTURE WHOSE INPUT > FILE I AM SENDING AS AN ATTACHMENT.THE GAUSSIAN PROCESSING SIMPLY CANNOT > PROCEDD AFTER A FEW SECONDS.PLEASE HELP ME IN LOCATING THE ERROR. > > The Gaussian input file can be looked at: > http://www.ccl.net/temp/TAN2OPTAMP1-inp.txt > while the PDB file at: > http://www.ccl.net/temp/TAN2-PDB.txt > > > -- > neeraj misra > ab initio research lab > department of physics > lucknow university 226006 > india> > > neeraj misra ab initio research lab department of physics lucknow university 226006 india From owner-chemistry@ccl.net Tue Feb 13 03:48:00 2007 From: "Taye beyene demisse sene3095%%yahoo.com" To: CCL Subject: CCL: RHF and ROHF Message-Id: <-33594-070212112359-23390-WyOFqSlETFGklbeeX88Ubw|-|server.ccl.net> X-Original-From: "Taye beyene demisse" Date: Mon, 12 Feb 2007 11:23:55 -0500 Sent to CCL by: "Taye beyene demisse" [sene3095::yahoo.com] Dear members of CCL, peace to you first. I am using both Restricted Hartree Fock and Restricted open Hartree Fock in my calculations. Is there any difference in the results obtained from the two, RHF and ROHF? Which one is used for charged species and which for neutral compounds? Please help? Thanks Taye From owner-chemistry@ccl.net Tue Feb 13 04:24:01 2007 From: "Taye beyene demisse sene3095/./yahoo.com" To: CCL Subject: CCL: RHF and ROHF Message-Id: <-33595-070212113247-27956-KanKTdbbPmxh1P+/TgisNg{:}server.ccl.net> X-Original-From: "Taye beyene demisse" Date: Mon, 12 Feb 2007 11:32:43 -0500 Sent to CCL by: "Taye beyene demisse" [sene3095|a|yahoo.com] Dear CCL subscribers, peace to you first. I am using both Restricted Hartree Fock and Restricted open Hartree Fock(RHF and ROHF) in my calculations. Is there any difference between the results of the two methods? Which one is used for Charged molecules and which one is used for neutral molecules? Please help. Thanks. Taye. From owner-chemistry@ccl.net Tue Feb 13 05:50:00 2007 From: "Chris Howard c.k.howard]|[reading.ac.uk" To: CCL Subject: CCL: TABLE & FIELD files for DL_POLY Message-Id: <-33596-070213054527-16195-Pta1e2IITl73tnqPI1HRBg__server.ccl.net> X-Original-From: "Chris Howard" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 13 Feb 2007 10:45:03 -0000 MIME-Version: 1.0 Sent to CCL by: "Chris Howard" [c.k.howard(_)reading.ac.uk] Hi I am trying to write TABLE and FIELD files for a MnO P2O5 system (amorphous) for simulation in DL_POLY. However the manual does not go into detail and I do not have access to relevant expertise. Can anyone suggest or supply any example material I may gain some further knowledge from? Kind regards, Chris From owner-chemistry@ccl.net Tue Feb 13 06:24:00 2007 From: "Pierre ARCHIREL pierre.archirel(0)lcp.u-psud.fr" To: CCL Subject: CCL: RHF versus ROHF and UHF Message-Id: <-33597-070213060422-22712-RCJJW6YIH2T2Zco3kzQUeA _ server.ccl.net> X-Original-From: "Pierre ARCHIREL" Date: Tue, 13 Feb 2007 06:04:19 -0500 Sent to CCL by: "Pierre ARCHIREL" [pierre.archirel()lcp.u-psud.fr] Dear collegues, The RHF, ROHF and UHF methods differ in the postulate about the form of the wave-function: 1- RHF postulates that the WF is a unique determinant built with bioccupied orbitals. It can well describe closed shells singlets but can suffer from instabilities. 2- UHF postulates that the WF is a unique determinant built with spin-orbitals, with the orbital parts of alpha and beta spin-orbitals not necessarily orthogonal. This can be used in every case, with the problem that the WF cannot be eigenfunction of S**2 in general. 3- ROHF postulates that the WF is a combination of determinants so that it is an eigenfunction of S**2 and with all the orbitals orhogonal. In the case of doublets due to only one unpaired electron it is a unique determinant with all electrons paired into orbitals, but one. Spin is therefore well introduced, but the so called "spin polarisation" is absent from the result. Pierre Archirel pierre.archirel(a)lcp.u-psud.fr From owner-chemistry@ccl.net Tue Feb 13 09:41:00 2007 From: "Shobe, David David.Shobe**sud-chemie.com" To: CCL Subject: CCL: GAMESS -- unblocking Distributed Data Interface Message-Id: <-33598-070213093927-12877-P6w8PqPFoUYI0c9538dorQ%%server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 13 Feb 2007 15:38:55 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe[*]sud-chemie.com] I should have mentioned...this a PC version of GAMESS which was compiled by someone else, and I don't have the source code, nor do I have CygWin gcc. Maybe uninstalling & reinstalling would work? --David Shobe -----Original Message----- > From: owner-chemistry+*+ccl.net [mailto:owner-chemistry+*+ccl.net] Sent: Monday, February 12, 2007 6:28 PM To: Shobe, David Subject: CCL: GAMESS -- unblocking Distributed Data Interface Sent to CCL by: Brian Salter-Duke [b_duke(0)bigpond.net.au] On Mon, Feb 12, 2007 at 03:28:19PM +0100, Shobe, David David.Shobe..sud-chemie.com wrote: > I am using the GAMESS-US compiled 2/22/06 with CygWin gcc 3.4.4. > > When I first ran GAMESS (one of the test files) , there was a message > box asking if I wanted to allow external access to my computer. The > choices were "permit" or "block". I couldn't think of a reason why > GAMESS would need this, so I chose "block." > > Soon I found out that I made the wrong choice. The GAMESS output file > contains only the following. And I am not offered the permit/block > choice again ! What can I do? Just relink. The new executable will ask you again. There is probably a better way, but that should fix it. > --David Shobe > > +++++++++++ > Contents of the output file: > > Distributed Data Interface kickoff program. > Initiating 1 compute processes on 1 nodes to run the following command: > C:\WinGAMESS/gamess.06.exe exam01 > TCP connect error: ETIMEDOUT. > TCP: Connect failed. carbon -> carbon:3004. > A fatal error occurred on DDI Process 1. > TCP connect error: ETIMEDOUT. > TCP: Connect failed. carbon -> carbon:3004. > A fatal error occurred on DDI Process 0. > ddikick.x: Sending kill signal to DDI processes. > ddikick.x: Execution terminated due to error(s). > ----- accounting info ----- > > > ________________________________ > > Don't pick lemons. > See all the new 2007 cars > 3M > Dc2BHNlYwNtYWlsdGFncwRzbGsDbmV3Y2Fycw--> at Yahoo! Autos. > 3M > Dc2BHNlYwNtYWlsdGFncwRzbGsDbmV3Y2Fycw--> > > This e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. > Thank you. -- Brian Salter-Duke (Brian Duke) b_duke-.-bigbond.net.au Post: 626 Melbourne Rd, Spotswood, VIC, 3015, Australia Phone 03-93992847. http://www.salter-duke.bigpondhosting.com/brian/index.htm Honorary Researcher Fellow, Dept. of Medicinal Chemistry, Monash Univ.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Tue Feb 13 10:16:01 2007 From: "Saman Alavi saman.alavi*nrc.ca" To: CCL Subject: CCL: TABLE & FIELD files for DL_POLY Message-Id: <-33599-070213095314-18425-CdhhrkCwzeqZgrFqLyiwUQ---server.ccl.net> X-Original-From: Saman Alavi Content-Type: multipart/mixed; boundary="------------010605030109070104050009" Date: Tue, 13 Feb 2007 09:21:48 -0500 MIME-Version: 1.0 Sent to CCL by: Saman Alavi [saman.alavi_+_nrc.ca] This is a multi-part message in MIME format. --------------010605030109070104050009 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Hi Chris, A sample fortran code is attached for constructing a TABLE file for DL_POLY. This file is for the Etters, et al potential for nitrogen [Phys. Rev. B, 33, 8615 (1986)]. There are perhaps more elegant ways of doing this, but this should illustrate the principle. You have to program in the form of the potential and the "potential" defined as: G(r) = -r dU(r)/dr The FIELD file needed to link to the TABLE file is also attached. cheers, Saman Alavi Chris Howard c.k.howard]|[reading.ac.uk wrote: > Sent to CCL by: "Chris Howard" [c.k.howard(_)reading.ac.uk] > Hi > > I am trying to write TABLE and FIELD files for a MnO P2O5 system (amorphous) > for simulation in DL_POLY. However the manual does not go into detail and I > do not have access to relevant expertise. Can anyone suggest or supply any > example material I may gain some further knowledge from? > > Kind regards, > > Chris> > > > > --------------010605030109070104050009 Content-Type: text/plain; name="potential.f" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="potential.f" c This program constructs the TABLE file for the Etters c potential of N2 c program potential integer count,i,k,n,ntot double precision r,delta double precision u(15000), alpha, f(15000) open(unit=29,file='TABLE') c Input the number of replications required in each of the three c unit cell directions c read epsilon (kJ/mol), sigma (Ang), and lambda R = 8.314E-3 ntot = 8004 rcut = 8.0 delta = rcut/(ntot -4) A1 = 9.261205E7 * R al1 = 4.037 B1 = 1.79E5 * R A2 = 1.47248E7 * R al2 = 3.48 C0 = 415.73107 * R C1 = -1446.74414 * R C2 = 2480.73711 * R C3 = -2766.5419 * R C4 = 1574.2809 * R R0 = 3.01006875 R1 = 3.4494569 write(29,*) 'Etters potential for nitrogen' write(29,*) ' 1.0000000E-03 8.0000000E+00 8004' do i=1,ntot r = i*delta if(r.lt.R0) then u(i) = A2*exp(-al2*r) - B1/r**6 f(i) = r*al2*A2*exp(-al2*r) - 6*B1/r**6 elseif((r.ge.R0).and.(r.lt.R1)) then u(i) = C0 + C1*(r-R0) + C2*(r-R0)**2 + C3*(r-R0)**3 & + C4*(r-R0)**4 - B1/r**6 f(i) = -C1*r - 2*C2*r*(r-R0) - 3*C3*r*(r-R0)**2 & - 4*C4*r*(r-R0)**3 - 6*B1/r**6 else u(i) = A1*exp(-al1*r) - B1/r**6 f(i) = r*al1*A1*exp(-al1*r) - 6*B1/r**6 endif end do write(29,*)'N N ' do i=1,ntot/4 write(29,1001) u(4*i-3),u(4*i-2),u(4*i-1),u(4*i) end do do i=1,ntot/4 write(29,1001) f(4*i-3),f(4*i-2),f(4*i-1),f(4*i) end do do i=1,ntot write(30,*) i*delta, u(i) write(31,*) i*delta, f(i) end do 1001 format(4(e15.8)) end --------------010605030109070104050009 Content-Type: text/plain; name="FIELD" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="FIELD" alpha phase nitrogen UNITS kJ molecular types 1 nitrogen NUMMOLS 500 ATOMS 3 N 14.0067 -0.495400 N 14.0067 -0.495400 E 0.0000 0.990800 rigid 1 3 1 2 3 finish vdw 3 N N tab N E lj 0.0000 0.0000 E E lj 0.0000 0.0000 close --------------010605030109070104050009-- From owner-chemistry@ccl.net Tue Feb 13 10:51:00 2007 From: "Thomas H Dr Pierce TPierce_._rohmhaas.com" To: CCL Subject: CCL: How to make molecular dynamics movies Message-Id: <-33600-070213095437-19053-b5fP4fg0lCBh8g7qBI59Nw*server.ccl.net> X-Original-From: Thomas H Dr Pierce Content-Type: multipart/alternative; boundary="=_alternative 004CC5E685257281_=" Date: Tue, 13 Feb 2007 08:58:35 -0500 MIME-Version: 1.0 Sent to CCL by: Thomas H Dr Pierce [TPierce(-)rohmhaas.com] This is a multipart message in MIME format. --=_alternative 004CC5E685257281_= Content-Type: text/plain; charset="US-ASCII" Dear CCL, I have over the years tried to record and display molecular dynamics movies multiple ways. Most of the software packages will run a display if you run the licensed software to display the trajectory. I'd like to have a "normal" DVD movie that I can email or play at a conference without running the often large software application. At the moment I have found one approach, but it takes many steps and I am suspect that you may know of better ways. So how do you make shareable molecular movies? Todate I have used a suite of codes that : 1) Split out a MacroModel dynamics trajectory into separate numbered files. (locally written software for MacroModel files) 2) Then we run mm2pov and povray to render images ( hundreds of jpgs) 3) Then ImageMagick to make an single mpg file (MPEG-1). 4) Then Adobe Premiere Elements to edit, annotate and convert to arbitrary Quicktime or Windows Media formats ( 800x600 at 15 fps at the moment) multiple steps but it works and looks pretty good. ------ Sincerely, Tom Pierce Bldg 7/ Rm 207D - Spring House, PA --=_alternative 004CC5E685257281_= Content-Type: text/html; charset="US-ASCII"
Dear CCL,

I have over the years tried to record and display molecular dynamics movies multiple ways. Most of the software packages will run a display if you run the licensed software to display the trajectory. I'd like to have a "normal" DVD movie that I can email or play at a conference without running the often large software application. At the moment I have found one approach, but it takes many steps and I am suspect that you may know of better ways.

So how do you make shareable molecular movies?

Todate I have used a suite of codes that :
1) Split out a MacroModel dynamics trajectory into separate numbered files.
     (locally written software for MacroModel files)
2) Then we run mm2pov and povray to render images ( hundreds of jpgs)
3) Then ImageMagick to make an single mpg file (MPEG-1).
4) Then Adobe Premiere Elements to edit, annotate and convert to arbitrary
   Quicktime or Windows Media formats ( 800x600 at 15 fps at the moment)

multiple steps but it works and looks pretty good.
------
Sincerely,

  Tom Pierce
   Bldg 7/ Rm 207D - Spring House, PA
  --=_alternative 004CC5E685257281_=-- From owner-chemistry@ccl.net Tue Feb 13 12:03:00 2007 From: "Nuno A. G. Bandeira nuno.bandeira()ist.utl.pt" To: CCL Subject: CCL: GAMESS -- unblocking Distributed Data Interface Message-Id: <-33601-070213113627-19549-oaV2861i2qMW6mcsnstxAg]_[server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 13 Feb 2007 15:51:25 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira,ist.utl.pt] Shobe, David David.Shobe**sud-chemie.com wrote: > Sent to CCL by: "Shobe, David" [David.Shobe[*]sud-chemie.com] > I should have mentioned...this a PC version of GAMESS which was compiled > by someone else, and I don't have the source code, nor do I have CygWin > gcc. > > Maybe uninstalling & reinstalling would work? > Choose Windows Firewall on your Control Panel and choose the Exceptions tab. Add ddikick.exe and gamess.06.exe. -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student ,+, IST,Lisbon -- From owner-chemistry@ccl.net Tue Feb 13 13:29:01 2007 From: "Elaine Ching-su Meng meng*cgl.ucsf.edu" To: CCL Subject: CCL: How to make molecular dynamics movies Message-Id: <-33602-070213132450-20796-M5Thqmgj8FqlrQJBYaqvfw===server.ccl.net> X-Original-From: "Elaine Ching-su Meng" Date: Tue, 13 Feb 2007 13:24:46 -0500 Sent to CCL by: "Elaine Ching-su Meng" [meng]_[cgl.ucsf.edu] Hi Tom, Chimera has a MD Movie tool for playing trajectories that includes an option to save image frames and automatically assemble them into a movie file (Quicktime or various MPEG versions). The pixel dimensions match the Chimera window size, and details like fps and bit-rate can be adjusted. The 2D Labels tool can be used for movie titling. However, I see a couple of disadvantages from your standpoint: (1) it reads Amber, Gromos, etc. but not any special Macromodel format, so you would still need to write out numbered PDB files or a single giant PDB file with MODEL/ENDMDL records (2) while the rendering includes shading and depth cuing, it does not have shadows like POVray output. Chimera can write files for POVray, but this is not integrated into the movie recorder at this point. MD Movie man page (see the "recording a movie" section): http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/movie/framemovie.html MD Movie actually calls the Movie Recorder tool, so this page has more details on adjustable parameters, like the dvd preset: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/recorder/recorder.html Tutorial that includes saving a movie of a trajectory (see Part 1): http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/ensembles2.html Best wishes, Elaine ----- Elaine C. Meng, Ph.D. meng*cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html From owner-chemistry@ccl.net Tue Feb 13 16:09:01 2007 From: "Deskins, Nathaniel A nathaniel.deskins/./pnl.gov" To: CCL Subject: CCL: How to make molecular dynamics movies Message-Id: <-33603-070213150646-17058-ShQ4AqgMEs482NVYDkxPDA]=[server.ccl.net> X-Original-From: "Deskins, Nathaniel A" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C74FA2.072CC91C" Date: Tue, 13 Feb 2007 11:06:11 -0800 MIME-Version: 1.0 Sent to CCL by: "Deskins, Nathaniel A" [nathaniel.deskins{}pnl.gov] This is a multi-part message in MIME format. ------_=_NextPart_001_01C74FA2.072CC91C Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable I've used the VMD program to create images of the different movie frames, then I used ImageMagick to assemble the final movie. There is also a windows Movie Maker program, but I found it a little unstable, though perhaps I didn't give it enough time. I've yet to use any of these movies I've created for real presentations, so I don't know how they've really turned out. =20 Not to change the subject too much, but what movie file settings work well? How many frames-per-second are reasonable? What about dpi?=20 =20 Aaron ________________________________ > From: owner-chemistry---ccl.net [mailto:owner-chemistry---ccl.net]=20 Sent: Tuesday, February 13, 2007 5:59 AM To: Deskins, Nathaniel A Subject: CCL: How to make molecular dynamics movies Dear CCL,=20 I have over the years tried to record and display molecular dynamics movies multiple ways. Most of the software packages will run a display if you run the licensed software to display the trajectory. I'd like to have a "normal" DVD movie that I can email or play at a conference without running the often large software application. At the moment I have found one approach, but it takes many steps and I am suspect that you may know of better ways.=20 So how do you make shareable molecular movies?=20 ------_=_NextPart_001_01C74FA2.072CC91C Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable
I've used the VMD program to create images of = the=20 different movie frames, then I used ImageMagick to assemble the final = movie.=20 There is also a windows Movie Maker program, but I found it a little = unstable,=20 though perhaps I didn't give it enough time. I've yet to use any of = these movies=20 I've created for real presentations, so I don't know how they've really = turned=20 out.
 
Not to change the subject too much, but what = movie file=20 settings work well? How many frames-per-second are reasonable? What = about dpi?=20
 
Aaron

From: owner-chemistry---ccl.net=20 [mailto:owner-chemistry---ccl.net]
Sent: Tuesday, February 13, = 2007=20 5:59 AM
To: Deskins, Nathaniel A
Subject: CCL: How = to make=20 molecular dynamics movies


Dear CCL,

I have = over the years=20 tried to record and display molecular dynamics movies multiple ways. = Most of the=20 software packages will run a display if you run the licensed software to = display=20 the trajectory. I'd like to have a "normal" DVD movie that I can email = or play=20 at a conference without running the often large software application. At = the=20 moment I have found one approach, but it takes many steps and I am = suspect that=20 you may know of better ways.

So = how do you=20 make shareable molecular movies?
------_=_NextPart_001_01C74FA2.072CC91C--