[gmx-users] some question about REMD

Justin Lemkul 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.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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