[gmx-users] energy

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Wed Jan 10 12:10:26 CET 2007


On Wednesday 10 January 2007 09:45, mahbubeh zarrabi wrote:
> Dear all
> how can I calculate interaction energy in complex with
> gromacs
> best wishes

yuo can define energy groups in your mdp file rerun your calculation 
(mdrun -rerun ...) and than extract them with g_energy.

The number of independent energy groups is limited to 256, if you need more 
you have to patch the source (i have done this some weeks ago, take a look in 
archive of gmx-dev).



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 Florian Haberl                        
 Universitaet Erlangen/ Nuernberg
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