[gmx-users] PBC

[Carla Jamous]

Thank you Justin,

indeed it's pbc = xyz in my md.log file.

Carla

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
>
>
>> Thanks
>>
>> Carla
>>
>>
> --
> ========================================
>
> 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
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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