[gmx-users] Parameters for OPLS

[Jochen Hub]

Kobi wrote:

>Hello,
>
>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.
>
>thanks 
>Kobi
>
>  
>

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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