[gmx-users] mdrun -rerun results depend on starting .gro file. Why?
spoel at xray.bmc.uu.se
Tue Oct 25 17:12:04 CEST 2005
On Tue, 2005-10-25 at 06:33 -0700, David Mobley wrote:
> I'm rerunning with a trr file containing velocities. And the potential
> energies are different, as are total energies, etc. Additionally, the
> calculations I'm looking at at the moment are free energy
> calculations, so the dv/dlambda values are different as well.
I don't think the rerun option has ever been tested with free energy, if
it works your statistics will be far inferior from the original.
But please be more specific. Which energy terms are different?
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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