rama david wrote:
On Sat, Apr 14, 2012 at 6:12 PM, Justin A. Lemkul <[email protected]
<mailto:[email protected]>> wrote:
>
>
>
>> Hi Justin,
Thank you for reply..
>>
>>
>>
>> My query is ..Why Pressure Coupling is off in production MD run ???
>>
>
> Pressure coupling is on, hence:
>
> pcoupl = Parrinello-Rahman
>
That means sentence
; Pressure coupling is off
Is not valide when user write...(Specify the coupling parameter in
front of option)
pcoupl = Parrinello-Rahman
Lines beginning with ';' are comments and are completely ignored by grompp. The
comment is just a typo, since the npt.mdp file was copied from nvt.mdp and the
pressure coupling section modified. I've now changed the comment.
-Justin
--
========================================
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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