From owner-chemistry@ccl.net Mon Oct 23 10:05:00 2006 From: "Dr. Viorel Chihaia vchihaia:_:icf.ro" To: CCL Subject: CCL: ArgusLab Crashing Message-Id: <-32857-061023072009-21896-oZxhrTzQV+8BE9HOYcjBnw#,#server.ccl.net> X-Original-From: "Dr. Viorel Chihaia" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 23 Oct 2006 13:17:45 +0300 MIME-Version: 1.0 Sent to CCL by: "Dr. Viorel Chihaia" [vchihaia%icf.ro] Dear Dr. Hultin, I had the same problem. You have to cut the address of your structure file that produced the crashing from the settings file arguslabsettings.xml or use an older version of this file. Best regards, Dr. Viorel Chihaia ----- Original Message ----- > From: "Phil Hultin hultin(0)cc.umanitoba.ca" To: "Chihaia, Viorel " Sent: Monday, October 23, 2006 6:10 AM Subject: CCL: ArgusLab Crashing > Sent to CCL by: "Phil Hultin" [hultin],[cc.umanitoba.ca] > This is a multi-part message in MIME format. > > ------=_NextPart_000_0023_01C6F5F0.E6D7DB20 > Content-Type: text/plain; > charset="us-ascii" > Content-Transfer-Encoding: 7bit > > I have asked some of my undergraduate students to use ArgusLab for some > simple conformational analysis problems. Several of them have encountered > an error about which I cannot find any information on the web. > > > > When these students try to draw a new molecule on a blank screen, the first > atom drawn causes a fatal error and Windows reports "Caught unrecognized > error in ViewWinProc." > > > > This error has been reported from several students using different > computers, but all using WinXP. I also saw this on my own computer earlier > this summer, but after a clean uninstall and a re-install the problem > vanished. Unfortunately this has not been the case with the students. > > > > I would welcome any suggestions - the students are getting frustrated. > > > > Dr. Philip G. Hultin > > Professor of Chemistry, > > University of Manitoba > > Winnipeg, MB > > R3T 2N2 > > hultin:-:cc.umanitoba.ca > > > http://umanitoba.ca/chemistry/people/hultin > > > > > ------=_NextPart_000_0023_01C6F5F0.E6D7DB20 > Content-Type: text/html; > charset="us-ascii" > Content-Transfer-Encoding: quoted-printable > > xmlns:w=3D"urn:schemas-microsoft-com:office:word" = > xmlns:st1=3D"urn:schemas-microsoft-com:office:smarttags" = > xmlns=3D"http://www.w3.org/TR/REC-html40" > xmlns:ns0=3D"urn:schemas-microsoft-com:office:smarttags"> > > > charset=3Dus-ascii"> > > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"State"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"City"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"PlaceName"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"PlaceType"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"place"/> > > > > > > > >
> >

style=3D'font-size:10.0pt; > font-family:Arial'>I have asked some of my undergraduate students to use > ArgusLab for some simple conformational analysis problems.  Several = > of > them have encountered an error about  which I cannot find any = > information on > the web.

> >

style=3D'font-size:10.0pt; > font-family:Arial'> 

> >

style=3D'font-size:10.0pt; > font-family:Arial'>When these students try to draw a new molecule on a = > blank > screen, the first atom drawn causes a fatal error and Windows reports = > “ size=3D2 face=3D"Courier New"> style=3D'font-size:10.0pt;font-family: > "Courier New"'>Caught unrecognized error in = > ViewWinProc.”

> >

lang=3DEN-US > style=3D'font-size:10.0pt;font-family:"Courier = > New"'> 

> >

style=3D'font-size: > 10.0pt;font-family:Arial'>This error has been reported from several = > students > using different computers, but all using WinXP.  I also saw this on = > my own > computer earlier this summer, but after a clean uninstall and a = > re-install the > problem vanished.  Unfortunately this has not been the case with = > the > students.

> >

style=3D'font-size: > 10.0pt;font-family:Arial'> 

> >

style=3D'font-size: > 10.0pt;font-family:Arial'>I would welcome any suggestions – the = > students > are getting frustrated. style=3D'font-size:10.0pt;font-family:Arial'> > > >

style=3D'font-size:10.0pt; > font-family:Arial'> 

> >

style=3D'font-size:10.0pt; > font-family:Arial'>Dr. Philip G. Hultin

> >

style=3D'font-size:10.0pt; > font-family:Arial'>Professor of Chemistry,

> >

style=3D'font-size:10.0pt; > font-family:Arial'> w:insDate=3D"2006-10-22T15:34:00Z" w:endInsAuthor=3D"Philip Hultin" > w:endInsDate=3D"2006-10-22T15:34:00Z"> w:insAuthor=3D"Philip Hultin" > w:insDate=3D"2006-10-22T15:34:00Z" w:endInsAuthor=3D"Philip Hultin" > w:endInsDate=3D"2006-10-22T15:34:00Z"> w:st=3D"on"> w:st=3D"on">University of = > w:insAuthor=3D"Philip Hultin" w:insDate=3D"2006-10-22T15:34:00Z" > w:endInsAuthor=3D"Philip Hultin" = > w:endInsDate=3D"2006-10-22T15:34:00Z"> = > w:st=3D"on">Manitoba p>

> >

style=3D'font-size:10.0pt; > font-family:Arial'> w:insDate=3D"2006-10-22T15:34:00Z" w:endInsAuthor=3D"Philip Hultin" > w:endInsDate=3D"2006-10-22T15:34:00Z"> Hultin" > w:insDate=3D"2006-10-22T15:34:00Z" w:endInsAuthor=3D"Philip Hultin" > w:endInsDate=3D"2006-10-22T15:34:00Z">Winnipeg, w:insAuthor=3D"Philip Hultin" w:insDate=3D"2006-10-22T15:34:00Z" > w:endInsAuthor=3D"Philip Hultin" = > w:endInsDate=3D"2006-10-22T15:34:00Z">MB p>

> >

style=3D'font-size: > 10.0pt;font-family:Arial'>R3T 2N2

> >

style=3D'font-size:10.0pt; > font-family:Arial'> lang=3DFR-CA>hultin:-:cc.umanitoba.ca size=3D2 face=3DArial> style=3D'font-size:10.0pt;font-family:Arial'> > > >

style=3D'font-size:10.0pt; > font-family:Arial'> href=3D"http://umanitoba.ca/chemistry/people/hultin"> lang=3DFR-CA>http://umanitoba.ca/chemistry/people/hultin > size=3D2 face=3DArial> style=3D'font-size:10.0pt;font-family:Arial'> > > >

lang=3DFR-CA > style=3D'font-size:12.0pt'> 

> >
> > > > > > ------=_NextPart_000_0023_01C6F5F0.E6D7DB20--> > > From owner-chemistry@ccl.net Mon Oct 23 12:36:00 2006 From: "Andrew Good Andrew.Good!=!bms.com" To: CCL Subject: CCL: 5 CCG Excellence Awards for Spring 2007 Chicago ACS Message-Id: <-32858-061023122510-27368-aZ988CprVquyQHW7TdE9KQ+*+server.ccl.net> X-Original-From: Andrew Good Content-return: prohibited Content-type: multipart/alternative; boundary="Boundary_(ID_l031vfHPuOtu33tOZm0zWg)" Date: Mon, 23 Oct 2006 11:16:21 -0400 MIME-version: 1.0 Sent to CCL by: Andrew Good [Andrew.Good^^^bms.com] This is a multi-part message in MIME format. --Boundary_(ID_l031vfHPuOtu33tOZm0zWg) Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: 7BIT *5 $1150 CCG Excellence Student Travel Award Stipends Available for theSpring 2007 Chicago ACS* The CCG Excellence Awards have been created to stimulate graduate student participation in COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are North American graduate students in good standing who present work within the COMP program, either in oral or poster format. Winners receive $1,150, as well as a copy of CCG's MOE (Molecular Operating Environment) software with a one-year license. They are also honored during a ceremony at the COMP Division Poster Session For details of application requirments visit the CCG Award url at *http://membership.acs.org/C/COMP/CCG/ccg.html* *Closing date for submissions is Nov 17 2006* --Boundary_(ID_l031vfHPuOtu33tOZm0zWg) Content-type: text/html; charset=ISO-8859-1 Content-transfer-encoding: 7BIT 5 $1150 CCG Excellence Student Travel Award Stipends Available for theSpring 2007 Chicago ACS

The CCG Excellence Awards  have been created to stimulate graduate student participation in COMP Division activities (symposia and
poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are North American graduate students in good
standing who present work within the COMP program, either in oral or poster format. Winners receive $1,150, as well as a copy of
CCG's MOE (Molecular Operating Environment) software with a one-year license. They are also honored during a ceremony at the
COMP Division Poster Session For details of application requirments visit the CCG Award url at

http://membership.acs.org/C/COMP/CCG/ccg.html

Closing date for submissions is Nov 17 2006
--Boundary_(ID_l031vfHPuOtu33tOZm0zWg)-- From owner-chemistry@ccl.net Mon Oct 23 18:48:00 2006 From: "Xie Wang xie.wang,,gmail.com" To: CCL Subject: CCL:G: questions about PCM model Message-Id: <-32859-061023184723-27290-H05SZDKejGYUZNBMzIEFSA .. server.ccl.net> X-Original-From: "Xie Wang" Date: Mon, 23 Oct 2006 18:47:22 -0400 Sent to CCL by: "Xie Wang" [xie.wang~!~gmail.com] Hello, I am trying to describe dissociation processes of a dimeric complex of small organic molecules in solution. I have several questions: 1. The default cavity model is changed from g98(UAHF) to g03(UA0). UAHF is well documented. But I did not find a published paper for the new default UA0 to compare with UAHF. By any chance, do you know any published document about UA0? 2. I have difficulties to converge the geometries in solution (both in UA0 and UAHF). Even increase TSNUM to 300 I could only converge the geometries with "loose" criteria but not with the default convergence criteria. Can I use anything to further converge the geometry? Any information will be appreciated. Thanks in advance!