[gmx-users] High temperature Simulation

Kavyashree M hmkvsri at gmail.com
Tue Oct 18 10:30:12 CEST 2011


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.)

Thank you
With Regards
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