[gmx-users] output energies by group
Mu Yuguang (Dr)
YGMu at ntu.edu.sg
Sat Aug 5 02:40:46 CEST 2006
Dear all,
>> How to output energies of different groups during the MD simulation?
>with g_energy, if you have used energy groups in the simulation...
No, I mean output the group energies in the flying ( using cut-off,
during the simulation, not after the simulation), I think I have to
modify the source code.
>
> Best regards
> Yuguang
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--
David.
________________________________________________________________________
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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