Hi Millinda.
I know it is an old post, bt I am not sure if your defaults are correct.
This question is only because I am struggling to make CLAYff work and hence
looking around. So mb you know something I don't.
> [ defaults ]
> ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
> 1 3 yes 0.5 0.5
> ; parameters are taken from the clay force field
The combination rule you have it is* 3*, i.e sigma & epsilon with
combination rule:
C^6_{ij} = (C^6_{i C^6_j)^{1/2} and same for C^{12}_{ij}
The paper by Cygan et al, 2004 on p. 1257, shows different combination rule
(i.e *2*).
I am also not sure if there is a need for for gen-pairs, and hence FudgeLJ
and QQ. Mine are set to default value of 1.
Thanks, V
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