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

[David van der Spoel]

On Fri, 2003-03-21 at 07:57, Liu Songbai wrote:
> 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?
> 
Something must have gone wrong when running grompp. Run it again and
check the output on the screen, it will state which energy groups you
have.


> Sincerely,
> Songbai Liu
> 
> 
> 
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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