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
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
--
========================================
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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