M.Fioroni at tue.nl
Tue Oct 1 09:54:59 CEST 2002
I would like to use ffscan to get some informations on how the force and
energies used in MD can be comparable with the QM calculations.
I'm starting to parameterize some new little molecules and I would like
to have an idea where to start from and where to go.
Anyway, I have no idea which should be the format/structure of the
parameters.dat file. Is it possible to get a simple example?
besides, which should be the format/structure of the genalg.dat file to
use the genetic algorithm approach?
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