[gmx-users] Simulations backward in time.

David van der Spoel spoel at xray.bmc.uu.se
Thu Aug 21 08:49:51 CEST 2008

Sumanth Jamadagni wrote:
> Hi, 
>  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 ? 
Have you tried?
If yes, what happened?
If no, why not?

> Thanks 
> Sumanth N Jamadagni
> Graduate Student 
> Isermann Dept of Chemical and Biological Engg
> Rensselaer Polytechnic Institute
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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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