carlajamous at gmail.com
Fri Feb 25 15:26:27 CET 2011
Thank you Justin,
indeed it's pbc = xyz in my md.log file.
On Fri, Feb 25, 2011 at 3:20 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> 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.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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