[gmx-users] Re: Simulations backward in time
David van der Spoel
spoel at xray.bmc.uu.se
Thu Aug 21 11:08:31 CEST 2008
Vitaly Chaban wrote:
>> I wanted to perform some simulations backward and forward in time (for
>> transition path sampling ). If I specify a negative value for 'dt' in the
>> mdp file, would that work for backward integration of the equations of
>> motion ?
> Time does not run back. :) It's a bad idea.
I think it will work, but I'm not sure whether this is the best solution
to the problem of transition path sampling.
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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