[gmx-users] output energies by group

David van der Spoel spoel at xray.bmc.uu.se
Sat Aug 5 09:39:58 CEST 2006

Mu Yuguang (Dr) wrote:
> 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.

What do you mean "in the flying"?

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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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