From jenninaj@mh.uk.sbphrd.com Tue Jul 21 04:48:47 1998 Received: from ns01.sbphrd.com (firewall-user@ns01.sbphrd.com [208.198.64.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA13832 Tue, 21 Jul 1998 04:48:47 -0400 (EDT) Received: by ns01.sbphrd.com; id EAA13168; Tue, 21 Jul 1998 04:47:21 -0400 Received: from phinet.sbphrd.com(139.136.64.5) by ns01.sbphrd.com via smap (3.2) id xma013123; Tue, 21 Jul 98 04:47:05 -0400 Received: from hbu037.ha.uk.sbphrd.com by phinet.sbphrd.com; (/) id AA28207; Tue, 21 Jul 1998 04:47:04 -0400 Received: from hgu094.ha.uk.sbphrd.com (hgu094.ha.uk.sbphrd.com [139.136.157.94]) by hbu037.ha.uk.sbphrd.com (8.8.5/pe/sbphrd/mh/970220) with ESMTP id JAA06408 for ; Tue, 21 Jul 1998 09:47:03 +0100 (BST) Received: from localhost (jenninaj@localhost) by hgu094.ha.uk.sbphrd.com (8.8.5/pe/sbphrd/clnt/970220) with SMTP id JAA03232 for ; Tue, 21 Jul 1998 09:47:03 +0100 (BST) X-Authentication-Warning: hgu094.ha.uk.sbphrd.com: jenninaj owned process doing -bs Date: Tue, 21 Jul 1998 09:47:02 +0100 (BST) From: Andy Jennings To: Comp-Chem-List Subject: Comparison of protein forcefields Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Does anyone out there have any references to papers where comparisons of protein forcefields are carried out on identical systems? Cheers, Andy ================================================================= Andy Jennings SmithKline Beecham Pharmaceuticals Phone: +44 (0) 1279 627682 Fax: +44 (0) 1279 627685 "Madness takes its toll. Please have exact change." From jenninaj@mh.uk.sbphrd.com Tue Jul 21 04:48:47 1998 Received: from ns01.sbphrd.com (firewall-user@ns01.sbphrd.com [208.198.64.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA13832 Tue, 21 Jul 1998 04:48:47 -0400 (EDT) Received: by ns01.sbphrd.com; id EAA13168; Tue, 21 Jul 1998 04:47:21 -0400 Received: from phinet.sbphrd.com(139.136.64.5) by ns01.sbphrd.com via smap (3.2) id xma013123; Tue, 21 Jul 98 04:47:05 -0400 Received: from hbu037.ha.uk.sbphrd.com by phinet.sbphrd.com; (/) id AA28207; Tue, 21 Jul 1998 04:47:04 -0400 Received: from hgu094.ha.uk.sbphrd.com (hgu094.ha.uk.sbphrd.com [139.136.157.94]) by hbu037.ha.uk.sbphrd.com (8.8.5/pe/sbphrd/mh/970220) with ESMTP id JAA06408 for ; Tue, 21 Jul 1998 09:47:03 +0100 (BST) Received: from localhost (jenninaj@localhost) by hgu094.ha.uk.sbphrd.com (8.8.5/pe/sbphrd/clnt/970220) with SMTP id JAA03232 for ; Tue, 21 Jul 1998 09:47:03 +0100 (BST) X-Authentication-Warning: hgu094.ha.uk.sbphrd.com: jenninaj owned process doing -bs Date: Tue, 21 Jul 1998 09:47:02 +0100 (BST) From: Andy Jennings To: Comp-Chem-List Subject: Comparison of protein forcefields Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Does anyone out there have any references to papers where comparisons of protein forcefields are carried out on identical systems? Cheers, Andy ================================================================= Andy Jennings SmithKline Beecham Pharmaceuticals Phone: +44 (0) 1279 627682 Fax: +44 (0) 1279 627685 "Madness takes its toll. Please have exact change." From akhavr@compchem.kiev.ua Tue Jul 21 04:38:57 1998 Received: from burka.carrier.kiev.ua (root@burka.carrier.kiev.ua [193.193.193.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA13767 Tue, 21 Jul 1998 04:38:54 -0400 (EDT) Received: from kozlik.carrier.kiev.ua (kozlik.carrier.kiev.ua [193.193.193.111]) by burka.carrier.kiev.ua (8.9.0/8.Who.Cares) with ESMTP id LAA03529 for ; Tue, 21 Jul 1998 11:38:50 +0300 (EEST) Received: (from uucp@localhost) by kozlik.carrier.kiev.ua (8.9.0/8.9.0/8.Who.Cares) with UUCP id LAA27321 for chemistry@www.ccl.net; Tue, 21 Jul 1998 11:36:28 +0300 (EEST) Received: (from akhavr@localhost) by netmaster.compchem.kiev.ua (8.7.6/8.6.9) id KAA26060; Tue, 21 Jul 1998 10:10:12 +0200 To: chemistry@www.ccl.net Subject: Re: CCL:RCS in scientific programming References: <199807202345.QAA25426@socrates.cgl.ucsf.EDU> Mime-Version: 1.0 (generated by tm-edit 7.108) Content-Type: text/plain; charset=US-ASCII From: Andrey V Khavryutchenko Date: 21 Jul 1998 11:10:11 +0300 In-Reply-To: ross@cgl.ucsf.edu's message of "Mon, 20 Jul 1998 16:45:37 -0700 (PDT)" Message-ID: Lines: 49 X-Mailer: Gnus v5.5/XEmacs 20.4 - "Emerald" >>>>> "OJ" == "Kynn O Jones" writes: OJ> Dear CCL: OJ> For my research, I typically have several versions of any my code OJ> that I work with concurrently. (Each version, of course, perforsm a OJ> different task). The source files for these versions differ from [...] OJ> I suppose that RCS was designed with a different user in mind, namely OJ> one who is working on one single project that advances mostly OJ> linearly, with only the occasional branch. I wonder how those who, OJ> like me, have several versions of their code floating around, all of OJ> which are current and active, manage to make RCS work for them. Well, having parallel _release_ versions is usually discouraged in software engineering. A code should be restructured in a way, that will express the difference between releases in the software structure, not parallel versions. OJ> Alternatively, is there any other freely available source control OJ> software that would be more amenable to situations like mine? I second Bill Ross with his suggestion to use CVS. I use it for my scientific and commercial software development and know no better tool, esp. with such nice price ;) OJ> Lastly, I've considered getting hold of the source code for RCS and OJ> hacking it until I get something useful. Has anyone in the list OJ> attempted something like this? I don't think this is a right way. >>>>> "r" == ross writes: r> CVS may be the answer - it runs on top of RCS and manages r> branching/merging for multiple developers; its command interface r> obviates the need for human tracking of version numbers. It may not r> handle the desired parallel versions though. CVS handles parallel versions pretty good. -- SY, Andrey V Khavryutchenko http://www.kbi.kiev.ua/~akhavr Shick's Law: There is no problem a good miracle can't solve. From castejon@kbw350.chem.yale.edu Fri Jul 24 16:24:08 1998 Received: from kbw350.chem.yale.edu (kbw350.chem.yale.edu [130.132.25.45]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA29016 Fri, 24 Jul 1998 16:24:07 -0400 (EDT) Received: by kbw350.chem.yale.edu (AIX 3.2/UCB 5.64/4.03) id AA18187; Fri, 24 Jul 1998 16:23:03 -0400 Date: Fri, 24 Jul 1998 16:23:03 -0400 From: castejon@kbw350.chem.yale.edu (Henry J. Castejon) Message-Id: <9807242023.AA18187@kbw350.chem.yale.edu> To: CHEMISTRY@www.ccl.net Hello everyone: Can someone help me with the following: I want to do molecular orbital calculations on second and third row transition metals. The compounds contain many more than one metal atom. (four or five). Consequently, I'm looking for some software capable of doing that. Gaussian doesn't have basis set for such metals and it may be a software using plane wave or something else. I will appreciate if someone can give a hint on this. Ah! I forgot a minor detail if the software is free better. Although I may be willing to spend some money on it. Thanks a lot for anything you can do. If I get a good compilation of answers I will summarize for everybody. Henry. From castejon@kbw350.chem.yale.edu Fri Jul 24 16:24:08 1998 Received: from kbw350.chem.yale.edu (kbw350.chem.yale.edu [130.132.25.45]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA29016 Fri, 24 Jul 1998 16:24:07 -0400 (EDT) Received: by kbw350.chem.yale.edu (AIX 3.2/UCB 5.64/4.03) id AA18187; Fri, 24 Jul 1998 16:23:03 -0400 Date: Fri, 24 Jul 1998 16:23:03 -0400 From: castejon@kbw350.chem.yale.edu (Henry J. Castejon) Message-Id: <9807242023.AA18187@kbw350.chem.yale.edu> To: CHEMISTRY@www.ccl.net Hello everyone: Can someone help me with the following: I want to do molecular orbital calculations on second and third row transition metals. The compounds contain many more than one metal atom. (four or five). Consequently, I'm looking for some software capable of doing that. Gaussian doesn't have basis set for such metals and it may be a software using plane wave or something else. I will appreciate if someone can give a hint on this. Ah! I forgot a minor detail if the software is free better. Although I may be willing to spend some money on it. Thanks a lot for anything you can do. If I get a good compilation of answers I will summarize for everybody. Henry.