[gmx-users] Parameters for OPLS

Kobi kobi17 at gmx.de
Tue Mar 14 11:21:19 CET 2006


I'm equilibrating a Barnase/Barstar complex using OLPS Force Field, but 
I'm not sure which parameters I should use for PME. at the moment I'm 
using the following parameters:

coulombtype = PME
fourierspacing = 0.12
pme_order = 4
rlist = 1.0
rcoulomb = 1.0
rvdw = 1.0

Temperature Coupling ist turne on (berendsen) and Pressure Coupling is 
turend off. The size of the box is  4x5.8x10 nm.


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