[gmx-users] PBC

[Justin A. Lemkul]

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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-- 
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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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