Dear David and Marc
Great.
Thanks a lot for your effective comments.
You helped me to much.
Best,
Nahid
On Sun, Apr 12, 2015 at 6:18 AM, David A Case <case.biomaps.rutgers.edu>
wrote:
> 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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Thanks a lot for your attention,
Best Regards,
Nahid
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Apr 12 2015 - 06:30:05 PDT
