[gmx-users] Restart from .gro and tip4p water
David van der Spoel
spoel at xray.bmc.uu.se
Tue May 24 08:56:16 CEST 2005
> Do you have an explanation for this behavior?
> Changing the velocities of the massless points would result
> in different dynamics, in a way that, let's say, a first
> run for t ps followed by a restart run for another t ps
> gives different results from a single run of 2t ps.
> How would it be possible to get "correct" velocities for
> the massless atom starting from a .gro file?
> Best regards,
If you generate velocities for a continuation run the trajectories will
not be continuous. Velocities for virtual sites are not important since
they have no mass.
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://xray.bmc.uu.se/~spoel
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