Subject: Re: CCL:A Charmm question

From: Michael Brunsteiner <[email-masked]>
Date: Wed, 25 Oct 2000 11:13:08 +0100

"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
 
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Michael Brunsteiner
Centre for Theoretical and Computational Chemistry
University College London
mailto:[email-masked], 
http://www.ucl.ac.uk/~uccambr/
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