On Mon, Jul 13, 2009, Paul Brandt wrote:
> Dear Dr. Case,
Please send amber-related questions to the mail reflector, amber.ambermd.org,
and not to me personally. That way, many people can see your question and try
to help, and the answers can help others with similar questions. See
http://lists.ambermd.org/mailman/listinfo/amber for information on how to
subscribe.
>
> I would like to understand how the upper-limit for the size of time steps is
> determined for the integration of the equations of motion in a simulation.
> I asked on the amber mail list if anyone knew of a good reference, but I got
> no reply.
I imagine people didn't answer because it's not clear what you have already
read. Be sure to check Allen and Tildesley; Tamar Schlick's book has a lot on
this subject as well. A quick Google search on "time step molecular dynamics"
leads here:
http://en.wikipedia.org/wiki/Energy_drift
Maybe that will help.....dac
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Received on Mon Jul 13 2009 - 10:11:22 PDT
