[gmx-developers] [Fwd: coulomb SR in 3.3cvs]
spoel at xray.bmc.uu.se
Tue Aug 9 13:33:22 CEST 2005
> temperature average : 303.47 K
> pressure average : 1687 bar
> potential energy average difference : ~3500 KJ/mol (between two
> different runs from same restart)
Apart from the problems rerunning that you just reported, the energy
difference should be related to the system size, e.g divide by the
number of molecules, since you have ~25000 water molecules the
difference is ~ 0.14 kJ/mol, not extreme, but incorrect nevertheless.
T and P are of course absolute.
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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