[gmx-users] How to calculate single point in GROMACS?

David van der Spoel spoel at xray.bmc.uu.se
Sat Oct 12 08:11:37 CEST 2002

On Fri, 11 Oct 2002, alexander yakovenko wrote:

>Hi all,
>How to calculate free (potential) energy of single frame in GROMACS for a protein-ligand-water system? I don t need energy perturbation, but free energy of single point only. 
Just 0 steps MD (actually computes energy once)
>Thank you.
>Alexander Yakovenko
>Institute of Molecular Biology & Genetic of NAS of Ukraine
>acad.Zabolotnogo str. 150
>E-mail: yakovenko_a at ukr.net
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>gmx-users at gromacs.org
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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://xray.bmc.uu.se/~spoel

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