[gmx-developers] Potential energy calculation

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 13 18:08:35 CET 2002

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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