[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 ?


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
AMBER mailing list
Received on Tue Jul 20 2021 - 11:30:03 PDT
Custom Search