[gmx-users] Re: Extracing energy components

David 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 
> energy.
> How can I get the individual energy components for the interaction between 
> the solute and the solvent? 
> Huafeng
look for
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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