[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.

>         Francesco
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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