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: [EMAIL PROTECTED]
web: http://www.fq.uh.cu
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