[gmx-users] using old energies
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jun 7 07:43:55 CEST 2007
> Hi everyone,
> I am simulating proteins in water at the equilibrium.
> I try to run new simulations with a short protein (deleting atoms from
> the previous .gro file).
> I understood that gromacs stores the atom velocities in the .gro file
> but also in the .edr file!
> I would like to use the atom velocities coming from the previous
> simulation, but I need
> to change number assigned to the atoms in the .top and in the .gro file.
> Can I still use the velocities/energies from the previous .edr file?
> If not, is there a way to feed the new .tpr file with the old
> velocities/energies if the system is part of the system has changed?
> thanks in advance
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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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