[gmx-users] Re: protein unfolding, gromacs parametrisation
aina.quintilla at int.fzk.de
Fri Mar 18 15:20:28 CET 2005
dear gromacs´ users,
i try to do a simulation of a 1l2y protein..
the protein is anyway unfolding with the suggested parameters´ choice :
> rlist = 0.8
> rcoulomb = 1.4
> rvdw = 1.4
> This si the way Gromos force field have been parametrized.
> may be nstlist = 5
i do not understand yet what it´s meant by parametrized.. could somebody give
me some reference where i can read about it? is it written in the user´s
guide how is gromos force field parrametrized?
anyway, i would be very thankful if anyone could give any suggestion
concerning the unfolding of the protein (1l2y) after an energy minimisation
and a short position restraint run..
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