[gmx-users] nvt equilibration

[Justin A. Lemkul]

swati patel wrote:
> Hello Justin,
> 
> I am curious to know that why have nvt equilibration is not performed in 
> umbrella sampling?
> 

NVT is not necessarily required.  I just happen to know that the system used in 
the tutorial is rather robust and can proceed straight to NPT.  Typically NVT is 
advisable.

-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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