* Vitaly V. Chaban <[email protected]> [2009-06-26 23:31:38 +0300]:
Hi, In what units C6 constants are present in the force field files?
Hm.... [ C6/r^6 ] should yield an energy unit, so perhaps kJ * nm^6 / mol ?? However the C6 constants in the force field fields correspond to different parameters of the LJ potential depending on the combination rule. In the manual it is described which kind of C6 you have to supply corresponding to the used combination rule 1,2 or 3, and I think there are also the corresponding units mentioned. /Flo
Thank you, Vitaly
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