From mcblimts@leonis.nus.sg Mon Oct 30 01:15:43 1995 Received: from sable.nus.sg for mcblimts@leonis.nus.sg by www.ccl.net (8.6.10/950822.1) id BAA04521; Mon, 30 Oct 1995 01:10:47 -0500 Received: from leonis.nus.sg (root@leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.10/8.6.9) with ESMTP id OAA10375; Mon, 30 Oct 1995 14:10:35 +0800 Received: from ([137.132.42.122]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with SMTP id OAA22623; Mon, 30 Oct 1995 14:10:34 +0800 Date: Mon, 30 Oct 1995 14:10:34 +0800 Message-Id: <199510300610.OAA22623@leonis.nus.sg> X-Sender: mcblimts@leonis.nus.sg Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: mcblimts@leonis.nus.sg (Lim Teck Sin) Subject: phi,psi computation Cc: mcbgane@leonis.nus.sg, wlawton@iss.nus.sg X-Mailer: Hi everyone, Does anyone know if there exists programs which compute phi, psi angles of peptide backbones, given the xyz coordinates of atoms in pdb format? Thanks. Will summarise reply if necessary. best regards - teck sin From owner-chemistry@ccl.net Mon Oct 30 09:00:52 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA10488; Mon, 30 Oct 1995 08:57:47 -0500 Received: from comm1.ab.umd.edu for alex@mmiris.ab.umd.edu by bedrock.ccl.net (8.6.10/950822.1) id IAA04323; Mon, 30 Oct 1995 08:57:45 -0500 From: Received: from mmiris.ab.umd.edu (mmiris.ab.umd.edu [134.192.31.160]) by comm1.ab.umd.edu (8.6.12/8.6.12) with SMTP id JAA21393; Mon, 30 Oct 1995 09:01:08 -0500 Received: by mmiris.ab.umd.edu (931110.SGI/911001.SGI) for @comm1.ab.umd.edu:chemistry@ccl.net id AA23708; Mon, 30 Oct 95 08:57:45 -0500 Date: Mon, 30 Oct 95 08:57:45 -0500 Message-Id: <9510301357.AA23708@mmiris.ab.umd.edu> To: Andrey.Bliznyuk@anu.edu.au Cc: chemistry@ccl.net, Andrey.Bliznyuk@anu.edu.au In-Reply-To: "Andrey Bliznyuk"'s message of Mon, 30 Oct 1995 10:27:03 <199510300042.LAA00381@anugpo.anu.edu.au> Subject: CCL:Charmm atomic charges, where to find them? Andrey, There are new charmm parameters for nucleic acids, proteins and lipids. your best bet would be to use those. do you have access to a recent version of charmm. they are included with the program. otherwise, I can send them to you. Alex Alex MacKerell, alex@mmiris.ab.umd.edu School of Pharmacy University of Maryland at Baltimore 20 North Pine Street Baltimore, MD 21201 410-706-7442 From owner-chemistry@ccl.net Mon Oct 30 13:15:54 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA16688; Mon, 30 Oct 1995 13:01:42 -0500 Received: from phyas1.mps.ohio-state.edu for L330%SUEARN2.BITNET@mps.ohio-state.edu by bedrock.ccl.net (8.6.10/950822.1) id NAA06467; Mon, 30 Oct 1995 13:01:40 -0500 From: Received: from SUEARN2.BITNET (MAILER@SUEARN2) by MPS.OHIO-STATE.EDU (PMDF V5.0-4 #9122) id <01HX1W2TXMPC8WVZ27@MPS.OHIO-STATE.EDU> for CHEMISTRY@ccl.net; Mon, 30 Oct 1995 13:01:40 -0500 (EST) Date: Mon, 30 Oct 1995 20:56 +0000 (MSK) Subject: CCL:G94: Parallel Cray and DEC AXP OpenVMS versions To: CHEMISTRY@ccl.net Message-id: <01HX1W2U046A8WVZ27@MPS.OHIO-STATE.EDU> Content-transfer-encoding: 7BIT Dr. D.J. Moses wrote in his letter: > Gaussian, Inc is pleased to announce the availability of Gaussian 94 > for parallel Cray C90, YMP and J90 systems and DEC Alpha OpenVMS systems. Does somebody know the results (execution times) of test 178 parallelization for DEC systems, for example, for DEC AlphaServer 8200/8400 ? BTW, what is known about OSF/1 parallel version ? Best regards, N. Anikin, N.D. Zelinsky Institute of Organic Chemistry, Moscow From mcblimts@leonis.nus.sg Mon Oct 30 23:46:02 1995 Received: from sable.nus.sg for mcblimts@leonis.nus.sg by www.ccl.net (8.6.10/950822.1) id XAA00659; Mon, 30 Oct 1995 23:29:59 -0500 Received: from leonis.nus.sg (root@leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.10/8.6.9) with ESMTP id MAA31606 for ; Tue, 31 Oct 1995 12:29:16 +0800 Received: from ([137.132.42.122]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with SMTP id MAA22875 for ; Tue, 31 Oct 1995 12:29:14 +0800 Date: Tue, 31 Oct 1995 12:29:14 +0800 Message-Id: <199510310429.MAA22875@leonis.nus.sg> X-Sender: mcblimts@leonis.nus.sg Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: mcblimts@leonis.nus.sg (Lim Teck Sin) Subject: parameters of proteins X-Mailer: Hi Everyone, Does anyone know of programs or Internet sites which have listing of the mol.wt, no.of residues, and/or other parameters of proteins?? Thanks. best regards - tecksin