[gmx-users] Re: Simulations backward in time

[Jochen Hub]

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 ?
>>     

You could also invert the initial velocities. Shouldn't that be the same 
as using a negative dt ?

jochen

-- 
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Dr. Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
Tel.: +49 (0)551 201-2312
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