[gmx-users] Re: Extracting energy components

Huafeng Xu huafeng at maxwell.compbio.ucsf.edu
Mon Mar 14 22:39:07 CET 2005

I used make_ndx to make the index file, put in the mdp file the following 

energygrps = HE SOL

where HE is my first group and SOL is the solvent group.

grompp'ed the mdp file, and used 

mdrun -rerun HE.trr ...

to recompute the energies. But now I cannot find a way to extract the 
energy components. More help?


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