[gmx-users] How could I know whether I should use epsilon-sigma or c6-c12?

Bao Kai paeanball at gmail.com
Tue Jun 5 08:34:29 CEST 2012

Hi, all,

I am still trying to do my simulation with liquid mixtures.

I have a simple question now. When I writing my .top file, how could I
know if I should use epsilon-sigma or c6-c12 parameters for the LJ
potential? It seems that in some examples, c6-c12 parameters are used
and epsilon-sigma parameters are used in some other examples.

Thank you very much.

Best Regards,

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