[gmx-users] Querry about NPT simulation with PR

shankari hariharan hariharanshankari at gmail.com
Thu Mar 6 10:07:13 CET 2008

Dear Gromacs Users,

I'm going to simulate solution-mediated polymorphic transformation from b to
a-Glycine. From literature, I came to know that constant stress ensemble can
be used to simulate such transformation.
I'm interested to know whether I can use NPT ensemble with PR pressure
coupling for accounting the changes in size and angle for polymorphic
transformation or is there any way to account the changes in angle. Guide me
with your valuable suggestions.

Thanks in advance

Shankari Hariharan
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