Andy Torres wrote:
Hi, I would like to know if there a way to do an isolated protein
simulation (without periodic boundary conditions) and in that case, how
can I choose the bondary conditions.
I`ve been reading editconf opcion -pbc, and pbc = no in the .mdp
files, but it doesn`t seems to work.
Well, edticonf -pbc has no relevance; it is used to reconstruct molecules split
over periodic boundaries. Using pbc = no in the .mdp file is what you want. If
something is going wrong, you'll have to describe your problem more thoroughly,
instead of simply claiming it doesn't work.
-Justin
Hopping to be clear,
Thanks in advance!
Andy
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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