[gmx-users] High temperature Simulation
hmkvsri at gmail.com
Tue Oct 18 13:15:03 CEST 2011
On Tue, Oct 18, 2011 at 4:41 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Kavyashree M wrote:
>> 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 expanding.
> 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
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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