[gmx-users] Re: Simulations backward in time

[Vitaly Chaban]

In conf.gro? It will change only the first steps but will not change
the direction of the system evolution.

As I understand, the topicstarter wanted to perform the simulation
"backwards"...

Vitaly

2008/8/21 Jochen Hub <jhub at gwdg.de>:
> 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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>



-- 
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq., 4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban