From chemistry-request@server.ccl.net Wed Oct 25 05:18:13 2000 Received: from mail-d.bcc.ac.uk (mail-d.bcc.ac.uk [144.82.100.24]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA10312 for ; Wed, 25 Oct 2000 05:18:12 -0400 Received: from ucl.ac.uk (actually host chlorine.chem.ucl.ac.uk) by mail-d.bcc.ac.uk with SMTP (Mailer) with ESMTP; Wed, 25 Oct 2000 10:17:00 +0100 Sender: mb@ucl.ac.uk Message-ID: <39F6B234.51245F1A@ucl.ac.uk> Date: Wed, 25 Oct 2000 11:13:08 +0100 From: Michael Brunsteiner Organization: University College London X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: "Dr. Richard Wood" CC: chemistry@ccl.net Subject: Re: CCL:A Charmm question References: <39F5F524.57E654F5@cornell.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit "Dr. Richard Wood" wrote: > > Hi all > > Is there a better way to constrain bonds containing hydrogens when > heating other than using the command SHAKE? in case you mean better in terms of the required CPU-time: i'd employ a harmonic bond-stretching potential instead of SHAKE -- at least for the equilibration-phase -- since this is in many cases considerably faster than SHAKE, especially for (pseudo)cyclic molecules (like most water models are) mic =================================================== The Golden Rule of Arts and Sciences: He who has the gold makes the rules. "Why should we subsidize intellectual curiosity?" -Ronald Reagan --------------------------------------------------- Michael Brunsteiner Centre for Theoretical and Computational Chemistry University College London mailto:m.brunsteiner@ucl.ac.uk, http://www.ucl.ac.uk/~uccambr/ ---------------------------------------------------