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
--
************************************************
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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