[gmx-users] Re: Extracing energy components
spoel at xray.bmc.uu.se
Wed Mar 16 20:53:02 CET 2005
On Wed, 2005-03-16 at 11:47 -0800, Huafeng Xu wrote:
> When I used the g_energy on the rerun trajectory, which had the defined
> energy groups, it did not give me any extra information. The same
> selections for terms appeared in the interactive menu, and the resulting
> energy.xvg file contains only one data set, that of the total potential
> How can I get the individual energy components for the interaction between
> the solute and the solvent?
LJ(group1-group2) and Coul-SR(group1-group2)
if they don't exist something went wrong with your new tpr file.
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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://xray.bmc.uu.se/~spoel
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