[gmx-users] how to extract the potential energy of the molecule

[Liu Songbai]

hi,all
     After completion of molecular dynamics simulation of a molecule 
solvated in water, I used "g_energy" to extract the potential energy of the 
pharmaceutical molecule because two energy groups, the molecule and water, 
were used in the simulation. But there was only one potential option which 
is  total potential energy of system I think, I want only the solvate 
potential not the total. How to obtain the individual potential energy? any 
suggestions?

Sincerely,
Songbai Liu





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