[gmx-users] the interaction energy between the ligand and the residue

[Anton Feenstra]

Rainer Boeckmann wrote:
> you can use the  mdrun -rerun option...

You'll need to make a new .tpr file, with ligand and protein as separate
energy groups (set in .mdp file). Then use 'mdrun -s new.tpr -rerun old.trr'
and you will get a new energy file (.edr) with the appropriate energy
groups. Read them with g_energy (or use g_lie, but be aware that there have
been some easily corrected bugs reported in g_lie).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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