[gmx-users] some question about REMD
jalemkul at vt.edu
Wed Oct 17 19:45:47 CEST 2012
On 10/17/12 1:43 PM, Albert wrote:
> hello Justin:
> thanks a lot for kind reply.
> I've got another question: how to disable PBC? shall I simply delete "pbc=xyz"
> from .mdp file? I found that sometimes if we delete some parameters from .mdp,
> gromacs will use the default instead of disable it.
The default setting for pbc is xyz, so deleting the line accomplishes nothing.
Set "pbc = no" in the .mdp file.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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