On 2010-03-31 21.38, hong bingbing wrote:
Dear all,
I'm trying to simulate multiple phases in one system. Each phase has
distinct van der Waals potential form and different
cutoffs from the rest. Unfortunately, I found only one van der Waals
potential and one cutoff can be defined in .mdp file of one run. Did I
miss some features of GROMACS? Have you encountered this problem before
and could you lend a help?
Thank you
Cynthia
Can you be more specific? This sounds very strange, and I'm not sure the
physics behind this is reasonable. Nevertheless you should be able to
simulate this in gromacs using tabulated potentials, using the longest
cut-off for the whole system, but with interaction tables that fall off
at different distances.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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