[gmx-users] PBC

Justin A. Lemkul jalemkul at vt.edu
Fri Feb 25 15:20:50 CET 2011

Carla Jamous wrote:
> Hi everyone,
> In my .mdp MD file, I didn't put "pbc =xyz". Then, I used tpbconv and 
> mdrun to continue my simulation.
> My question is: did I run my simulation using periodic boundary 
> conditions because I have the impression that I did but I'm not sure if 
> not using the mention "pbc" in my mdp file  means that I didn't use PBC?

pbc=xyz is the default if not specified.  Check your mdout.mdp and md.log files 
to be sure.


> Thanks
> Carla


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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