[gmx-users] C6 constant units

Florian Dommert dommert at icp.uni-stuttgart.de
Sat Jun 27 00:14:47 CEST 2009

* Vitaly V. Chaban <vvchaban at gmail.com> [2009-06-26 23:31:38 +0300]:

>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.


>Thank you,

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Florian Dommert

Institute for Computational Physics
University Stuttgart

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