[gmx-users] (no subject)
Mark.Abraham at anu.edu.au
Mon Jan 23 23:49:11 CET 2006
Christian Hedegaard Jensen wrote:
> I need to do an MD simulation backwards in time. Is this possible?
Possible, yes - you just negate the forces and pretend that time is
negative. Useful, no - you will not be able to follow a system forward
in time and then take it back to the starting point because the system
representation and the integration algorithm are both finite-precision.
I'm not sure whether the ensemble formed from negating the forces has
any physically-meaningful interpretation.
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