[gmx-users] High temperature Simulation

Justin A. Lemkul jalemkul at vt.edu
Tue Oct 18 13:11:28 CEST 2011

Kavyashree M wrote:
> Hello,
> Thank you. I got the point but I have a doubt,
> "equilibrate under NPT until the pressure and
> temperature are stable, then switch to NVT to
> eliminate the boiling issue", how exactly it will
> eliminate the boiling issue if we dont use higher
> pressure while equlibrating? (as you said that
> it is difficult to simulate at high pressure due to
> stability reasons.)

You should equilibrate under whatever the necessary conditions are, be it high 
pressure or not.  Once the desired parameters have been achieved, then switch to 
NVT.  Since the box is invariant in NVT, you don't have to worry about anything 

Please continue to search in the literature for finer methodology points.  I'm 
certain these issues have been addressed in greater detail elsewhere.



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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