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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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