[gmx-users] Obtaining energies from trr files
spoel at xray.bmc.uu.se
Tue Mar 30 08:25:03 CEST 2004
On Tue, 2004-03-30 at 02:44, Chng Choon Peng wrote:
> Dear all,
> Is it possible to recover vdW & Coulomb energies between a group of atoms
> (not defined as an energy group for MD) and rest of protein from the
> trajectory file of positions information?
> It was an after-thought to want to compute the interaction energies.
> Or there is no other way but to re-run the simulation?
NO. This is what you have to do, from either the trr or xtc file.
> Any help is greatly appreciated. :)
David van der Spoel, PhD, Assist. 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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