[gmx-users] energy

[Florian Haberl]

hi,

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).

greetings,

florian

>
>
>
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-- 
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 Florian Haberl                        
 Computer-Chemie-Centrum   
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Telephone:  	+49(0) − 9131 − 85 26581
 Mailto: florian.haberl AT chemie.uni-erlangen.de
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