From DSMITH@uoft02.utoledo.edu Fri Sep 7 09:51:26 1992 Date: 07 Sep 1992 13:51:26 -0400 (EDT) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: box of solvent question To: chemistry@ccl.net, mmodinfo@uoft02.utoledo.edu Is there a difference between a box of solvent that has been equilibrated under PV versus VT condition? In particular, is there a difference in atomic or molecular position, energy, entropy, etc.? Are there any leading references which someone could suggest? Thanks in advance. Doug Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From shen@athena.cs.uga.edu Mon Sep 7 11:31:55 1992 Date: Mon, 7 Sep 92 15:31:55 EDT From: Mingzuo Shen To: chemistry@ccl.net Subject: bibtex style files for chemistry journals? Hi All, I wonder if anybody has written bibtex style files for the more common chemistry journals, such as J. Am. Chem. Soc. and J. Chem. Phys. I have seen quite a few for computer science and physics journals. I could try to figure out the bibtex langauge, but if anybody has written them and is willing to share it would save me a lot of trouble. Thanks in advance for any information. Mingzuo Shen From m10!frisch@uunet.UU.NET Mon Sep 7 12:17:27 1992 Date: Mon, 7 Sep 92 16:17:27 EDT From: m10!frisch@uunet.UU.NET (Michael Frisch) To: uunet!rani.chem.yale.edu!lim@uunet.UU.NET Subject: possible bug in newzmat (gaussian program utility) Dongchul Lim described giving the NEWZMAT utility in Gaussian an input file containing mixed internal and cartesian coordinates, requesting a MOPAC input deck, and getting something silly for the atom which was specified using cartesian coordinates in the original file. Normally, NewZMat generates its output file from cartesian coordinates generated from the input file, and thus how the molecule is specified (internal, cartesian, or mixed coordinates) doesn't matter. However, for the special case of turning MOPAC into Gaussian input, or vice-versa, the default is for NewZMat to preserve the internal coordinates of the original file. Unfortunetly, NewZMat doesn't correctly convert Gaussian cartesian coordinates in this case. The work-around is to have NewZMat convert its input to pure cartesian and generate new internal coordinates for MOPAC from the cartesians: newzmat -omopac -redoz input-file output-file The -redoz flag instructs NewZMat to re-do the internal coordinates rather than preserving them. This should be used whenever a Gaussian input file with mixed or cartesian coordinates is input and either a Gaussian or MOPAC file is the output. Mike Frisch From m10!frisch@uunet.UU.NET Mon Sep 7 12:41:43 1992 Date: Mon, 7 Sep 92 16:41:43 EDT From: m10!frisch@uunet.UU.NET (Michael Frisch) To: uunet!cc.newcastle.edu.au!CHFW@uunet.UU.NET Subject: dipole moment again In reply to the question about G88 CI dipole moments, G88 can do CI dipole moments for closed-shell systems. However, you may need to do a FORCE in order to get the population analysis and dipole moment calculation to be done with the CI density. This bug was fixed in Gaussian 90. Mike Frisch From NETNEWS@UICVM.UIC.EDU Mon Sep 7 20:47:01 1992 To: CHEMISTRY@ccl.net Organization: University of Illinois at Chicago Date: Monday, 7 Sep 1992 18:57:07 CDT From: sowmyan ranganathan Subject: Molecular Dynamics of Macromolecules We are proposing to study macromolecules (polymers) using Molecular Dynamics. I'm curious if there are any review papers or introductory papers that I could information on. I could post a summary of all the papers, so please email your responses to me at U27318@UICVM.UIC.EDU. Sowmyan