[gmx-users] Energy

David van der Spoel spoel at xray.bmc.uu.se
Thu May 23 20:46:34 CEST 2002

On Wed, 22 May 2002, Adriano V. Werhli wrote:

>Dear all, 
> I'm trying to find a way to calculate the protein conformational energy directly from a .pdb file. 
>Any suggestion will be useful to me.
You have to make a tpr. Once you have that you can compute energies for 
the same protein but different structures using mdrun -rerun.

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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