From hughc@extro.ucc.su.OZ.AU Wed Sep 2 01:02:07 1992 Date: Wed, 2 Sep 1992 15:01:52 +1000 From: Hugh Capper To: chemistry@ccl.net Subject: dipole calculations Dear Netters, We are interested in calculating dipoles on functional organic groups and whole molecules. Does anyone know of any programs that can accomplish this task on an IBM PC or VAX. Yours Faithfully Hugh Capper From bayard@chitheo1.univ-lyon1.fr Wed Sep 2 03:48:28 1992 Date: Wed, 2 Sep 1992 09:48:30 +0200 From: BAYARD Francois URA805 LYON 72 44 82 79 To: chemistry@ccl.net Subject: packing coefficient for polymers Dear Netters, Kitaigorodski in his book Molecular Crystal and Molecules, gives values for packing coefficient 0.65-0.77 for the majority of molecular crystals. Does someone have an idea of the packing coefficient values for polymers (references). Thanks in advance Francois BAYARD | e-mail bayard@chitheo1.univ-lyon1.fr UNIVERSITE CLAUDE BERNARD LYON 1 | tel (+33) 72 44 82 79 43 Bd du 11 Novembre 1918 | fax (+33) 72 44 08 03 F-69622 VILLEURBANNE - FRANCE | -------------------------------------------------------------------------- From martin@mg.sunet.se Wed Sep 2 05:53:33 1992 Date: Wed, 2 Sep 92 11:46:13 +0200 From: martin@mg.sunet.se (Martin Norin, Dept. Biochem., Royal Inst. Technol., Stockholm, tel. +46-8-7907512, e-mail; martin@physchem.kth.se) To: "chemistry@ccl.net"@kth.sunet.se Subject: dipole calculations REPLY TO THE FOLLOWING REQUEST: Dear Netters, We are interested in calculating dipoles on functional organic groups and whole molecules. Does anyone know of any programs that can accomplish this task on an IBM PC or VAX. Yours Faithfully Hugh Capper ------------------------------------------------------------------------------- Dear Mr Capper, Try some semiempirical program: One of those is: MOPAC 6.0 ESP available from QCPE. The program have been used in many applications to study charge distributions and potentials around organic molecules. Yours Truly, Martin Norin KTH Stockholm e-mail:martin@physchem.kth.se From ssidner@unmc.edu Wed Sep 2 10:53:31 1992 Date: Wed, 2 Sep 92 09:54:24 CDT From: ssidner@unmc.edu (Steve Sidner) To: chemistry@ccl.net Subject: Graphics Workstation For Sale We have a (slightly) used Evans & Sutherland ESV-3/32 graphics workstation for sale at a RIDICULOUSLY low price. This computer has been used for about a year for modeling of biopolymers. For particulars, such as price and specifications, please reply soon directly to me (SSIDNER@UNMC.EDU). Steve Sidner Eppley Institute, University of Nebraska Medical Center 600 S. 42nd St., Omaha, NE, 68198-6805 (402) 559-4921, FAX: (402) 559-4651 From kxb3@thor.INS.CWRU.Edu Wed Sep 2 14:48:56 1992 Date: Wed, 2 Sep 92 14:48:47 -0400 From: kxb3@po.CWRU.Edu (Kenneth Butenhof) To: chemistry@ccl.net Subject: UNIX (IRIX) mailer mail bounce Hello netters, I am posting the question for a friend who has a new INDIGO SGI. The problem is this: The first time someone tried to send mail from machine A to the new SGI (machine B) B sent it back to A, which then sent it on to B, etc. In other words, either we were very unlucky, or the new SGI mailer just likes to bounce mail. What can be done to stop this? I am assuming that there is a (short) list of setups that should be checked... -- Ken Butenhof Department of Pediatrics Case Western Reserve University Cleveland, Ohio 44106 From mls@wucmd.wustl.edu Wed Sep 2 15:08:55 1992 Date: Wed, 2 Sep 92 13:48:46 -0500 From: mls@wucmd.wustl.edu (Mark Smythe) To: chemistry@ccl.net Subject: non-aqueous solvation - AMBER Hi, I have some questions regarding non-aqueous solvation using AMBER 4.0. I wish to do MD simulations using periodic boundary conditions. In particular, how much editing of the source code is required for this? Do you only have to change edit? What types (MeOH, DMSO, etc) of different solvent boxes are available that have been suitably parameterised and tested? Any help, comments would be greatly appreciated and would save me alot of time and effort. Please reply to me directly and I will summarise to the list if the response is sufficient. Thankyou Mark ----------------------------------------------------------------------------- | Mark Smythe | Phone : (314) 935 4683 | | Center for Molecular Design | Fax : (314) 935 4979 | | Washington University | E-Mail: mls@wucmd.wustl.edu | | Lopata Hall, Box 1099, One Brookings | | | Drive, St Louis, Mo, 63130 | | ----------------------------------------------------------------------------- From SML108@PSUVM.PSU.EDU Wed Sep 2 15:50:02 1992 Date: Wed, 2 Sep 92 15:50 EDT From: Subject: Re: Graphics Workstation For Sale To: ssidner@unmc.edu So what's the RIDICULOUSLY low price?