[gmx-users] reproduction of PES with ffscan?

Reynier Suardiaz del Rio reynier at fq.uh.cu
Wed Oct 11 16:48:07 CEST 2006

 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 
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 




     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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