[AMBER] Gas phase Simulations

From: Kolattukudy P. Santo <santotheophys.gmail.com>
Date: Tue, 20 Jul 2021 14:17:32 -0400

Hello all.
Is it useful to use ntp=1, ie pressure coupling, in gas phase simulations
for polymer ( that is without solvent) in the equilibration stage like in
http://ambermd.org/tutorials/advanced/tutorial27/pet.htm ?
Does that make any change over an NVT simulation at the same conditions ?

Santo

-- 
Best Regards
KP Santo
--------------------------------------------------------------
Dr. Kolattukudy P.  Santo
Post doctoral Associate
Department of Chemical and Biochemical Engineering
Rutgers, The State University of New Jersey
New Brunswick, New jersey
USA
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Received on Tue Jul 20 2021 - 11:30:03 PDT