[gmx-users] Is an anybody using GROMACS utility "ffscan"?

[David van der Spoel]

On Wed, 2002-09-18 at 12:34, alexander yakovenko wrote:
> 
> Hi ALL
> Is an anybody using GROMACS utility "ffscan" to calculate single point energy of protein-ligand complex in water? Would you please explain me what is file "param.dat" and how to generate it?
this is for something else as a matter of fact. It is for force field
optimization.
If you want to compute the energy of a single conformation, you still
have to use mdrun.
> Thanks
> With best regards,
> 
> Alexander Yakovenko
> _______________________________________________
> Institute of Molecular Biology & Genetic of NAS of Ukraine
> 03143
> acad.Zabolotnogo str. 150
> Kiev
> Ukraine
> ______________________________________________
> E-mail: yakovenko_a at ukr.net
> 
> 
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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://zorn.bmc.uu.se/~spoel
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