[gmx-users] Re: Simulations backward in time

[David van der Spoel]

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