On Sun, Apr 12, 2015, Nahid Khiabani wrote:
>
> I modified the 3 coefficients to 0.0, 0.0, 0.5 for LJ interactions and to
> 0.0, 0.0, 0.8333 for Coulombic interactions to some other values. According
> the amber FF parameters and my modified coefficients I have more accurate
> results in comparison with experimental data rather than the above common
> values. So, I am wondering if I can use the modified values for the
> coefficients?
Of course you can: you can use whatever force field you wish. Just remember
that you are no longer using the "Amber" force field, but one of your own
devising. (I'd personally be suspicious of large changes to these values, but
small modifications might indeed make sense. Amber was primarily devised for
biomolecules, and there might well be better simple parameters for alkanes.)
...dac
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Received on Sun Apr 12 2015 - 06:30:04 PDT
