[gmx-users] initial velocities

David van der Spoel spoel at xray.bmc.uu.se
Tue Dec 26 22:53:07 CET 2006

James Rustad wrote:
> I am trying to integrate forward and backward in time from the same point.
> When I print out the initial velocities at <<zero>> time (either read
> in on the input file or generated with the same seed)  they are not exactly
> the same for dt=-0.001 as for dt = +0.001 (as set in the mdp file).
> Is there a way to strictly enforce the velocities to be the same?
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Did you set unconstrained_start to yes?

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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