[gmx-users] NMA in vaccum or water?

[Berk Hess]

>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?
>
> >cut-off
>
> > 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

Berk.



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