Subject: constraints in molecular dynamics

From: [email-masked] (Ferenc Molnar)
Date: Thu, 18 Nov 93 09:08:58 +0100

Dear Netters,

a few days ago I wrote:

>Now again I have a question and a request.

>Can anybody tell me where I can get the GROMOS package referenced
>in one of the letters?

>Can someone send me a code of rattle and/or shake for arbitrarily
>chosen molecules and constraints or tell me where I can find one?

I got two very helpfull answers:

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From: [email-masked]
Date: Fri, 12 Nov 1993 15:00:45 GMT

Hi again

        The GROMOS package can be obtained from Prof Wilfred van Gunsteren,
Department of Physical Chemistry, Swiss Federal Institute of Technology,
ETH-Zentrum, 8092 Zurich, Switzerland.

        Regards,
        
        Claudio
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From: Carlos Simmerling <[email-masked]>
Date: Fri, 12 Nov 93 14:49:44 CST

The public domain molecular dynamics code MOIL not only
contains an implementation of RATTLE, but also another methos
of constraints that is similar but involves inversion of matrices
to get the Lagrange multipliers. It tends to converge much
faster than RATTLE, especially for small sets of coupled constraints
(like water). the program is available via ftp from 128.248.186.70

Carlos Simmerling

Thanks a lot for this valuable help.

Yours Sincerely,

Ferenc

Ferenc Molnar

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