[gmx-users] Justin protein-ligand complex...

[Justin A. Lemkul]

rama david wrote:
> 
> 
> On Sat, Apr 14, 2012 at 6:12 PM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> 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

-- 
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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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