[gmx-users] reproduction of PES with ffscan?

David van der Spoel spoel at xray.bmc.uu.se
Wed Oct 11 17:18:41 CEST 2006

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
>   ____________________________
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
no not really. I would like to have such a tool as well... So here is 
your chance to contribute to gromacs.

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

More information about the gromacs.org_gmx-users mailing list