[gmx-users] Parameters for OPLS

Jochen Hub jhub at gwdg.de
Tue Mar 14 15:27:05 CET 2006

Kobi wrote:

>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.

These are pretty much standart parameters, so they should be fine...

Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de

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