[gmx-developers] Potential energy calculation

[David van der Spoel]

On Wed, 13 Feb 2002, Vibin R wrote:

>	Can we calculate the potential energy of a structure from a
>pdbfile with gromacs, without doing either energy mininisation or MD. If
>it has to be done with slight adjustments in the source code, please let
>me know, where the changes has to be made. Basically i want to get the
>vanderwaals and coulombic interaction energies of a structure from a given
>pdb file.
Yes, you just do a single step of MD (or EM) and extract the potential 
from the energy file.

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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