2007/4/5, David van der Spoel <[EMAIL PROTECTED]>:
Ryogo Sugitani wrote:
> David,
>
> How about adding [ nonbond_params ] in your ff???nb.itp file
> as shown in p.88 of the user's manual?
> I believe it will override the default vdw interaction for that
> particular atom-type pair.
> (Assuming you want to use combination rule #1 just for that atom-type pair)
>
> If I miss your point, please disregard this...
>
>
In gromacs 3.3 it will still use the same combination rule. However, in
older versions, possibly 3.2.1, this would work: use sig/eps for
generating a matrix and overriding it with C6/C12. We took that out
because it is hard to explain, and we thought it was unnecessary...
--
David.
Can we still override just parameters (not the combination rule) in ver 3.3.1?
I was going to use this feature for my calculation in near future, so
I'm a little bit concerned.
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