[gmx-users] Re: job failed

Justin A. Lemkul jalemkul at vt.edu
Thu Apr 5 20:55:06 CEST 2012

Peter C. Lai wrote:
> On 2012-04-05 08:51:05PM +0200, Albert wrote:
>> Hello:
>>    thank you very much for kind reply.
>>    I tried NVT before I produced NPT MD production.....
>> thank you very much
> What pressure coupling barostat are you using? (pcoupl)

A full .mdp file and description of the system being simulated would be even 
better :)



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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