[gmx-users] RE: [nonbond_params] section , choice of parameters

Amir Marcovitz amarcovitz at gmail.com
Wed Jul 28 14:31:37 CEST 2010

Hi Ehud,

Did you mean that i can simply specify Sigma and Epsilon?
The thing is that i didn't want to obtain a zero potential , but rather
maintain the repulsive term of the LJ interaction.
What would you specify then, for the C6 and C12 parameters?


On Wed, Jul 28, 2010 at 3:00 PM, Ehud Schreiber <schreib at compugen.co.il>wrote:

>  Hi Amir,
> Are you sure you’re giving the parameters indeed as C_6 and C_{12}?
> According to the combination rule in the [ defaults ] section, you may be
> giving the two parameters directly as sigma and epsilon; sigma=0 (as well as
> epsilon=0) would give an identically zero potential . See sections 5.3.3 and
> 5.7.1 in the manual (version 4.0).
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