[gmx-users] reproduction of PES with ffscan?

[David van der Spoel]

Reynier Suardiaz del Rio wrote:
> i want to performe a MD of a small systems with gromos, i would like to 
> obtain new parameters for this system.
> the systems have two or three dihedrals.
> 
> 
> i want to fix C6 and C12 of 1-4 interactions for reproduction of quantum 
> potential energy surface obtained from the simultaneous change of the 
> dihedrals.
> the parameters of dihedral term are calculated for an even small system 
> where the atoms in the extremes of the dihedral
> are H.
> to probe 1-4 parameters can be a "masochistic" fact, then i would like 
> to know if i can use ffscan or another tool to explore parameters 
> withing a range.
> 
> Best
> 
> reynier
> 
>   ____________________________
> 
>     Reynier Suardiaz del Rio
>     Dpto. de Quimica Fisica
>     Facultad de Quimica
>     Universidad de la Habana
>     e-mail: reynier at fq.uh.cu
>     web: http://www.fq.uh.cu
>   ____________________________
> 
> 
> 
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no not really. I would like to have such a tool as well... So here is 
your chance to contribute to gromacs.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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