[gmx-users] NMA in vaccum or water?
gmx3 at hotmail.com
Fri Feb 14 14:09:05 CET 2003
>Ruben Martinez Buey wrote:
> > > Hi all,
> > > Sorry, I did not understand right,
> > > for energy minimization before NMA, do you recommendwater or vacuum?
> > which Coulumb-type?
> > which rcoulomb?
>5 nm (or something that is as least as large as the largest distance
>in your molecule)
Or even better (and more efficient), use no cut-off:
pbc = none
nstlist = 0
rlist = 0
rcoulomb = 0
rvdw = 0
STOP MORE SPAM with the new MSN 8 and get 2 months FREE*
More information about the gromacs.org_gmx-users