[gmx-users] about NPT run

[Justin A. Lemkul]

zhongjin wrote:
> Hi,
>     I want to run a NPT run,could I put some groups into position 
> restraint, or make them frozened ?
>     I find it is OK in NVT ensemble. But I am not sure whether it is proper.

Frozen groups cannot have their coordinates scaled by pressure coupling.  I 
believe this can lead to spurious contributions to the virial and pressure, so 
it is generally recommended that NPT not be combined with frozen groups.

-Justin

>     Thanks!
> Zhongjin He
> 
> 
>  
> 

-- 
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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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