[gmx-users] Extracting energy components
ichorny at maxwell.compbio.ucsf.edu
Sun Mar 13 01:43:47 CET 2005
Generate an ndx using make_ndx which has the groups your interested in.
Make a new mdp file which contains the new groups as energy groups, then
use the rerun option of mdrun and your traj file to get the interaction
On Sat, 12 Mar 2005, Huafeng Xu wrote:
> I have carried out an explicit solvent simulation in Gromacs, and I hope
> to extract the energy of interactions between a specific atom and
> the solvents. What is the easiest way?
> I tried g_enemat, which seemed to provide the functionality I need. But I
> could not figure out how to specify the groups.
> Please help.
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