In what way do you want to "mix" force fields? Do you mean using
different force fields for two different molecules, or do you mean
using two different force fields within the same molecule? The former
is more ok than the latter. You have to stringently validate either
before using them. How you go about mixing the force fields will
depend on your answer.
And, can you be more specific what you mean by "sigma?"
AMBER allows you to set different values of SCEE and SCNB for
different atom pairs. We do not recommend changing the GLYCAM values
if you use the GLYCAM force field.
In the limit, you can *do* anything you want. It's up to you to
figure out whether or not it's a good idea.
On Tue, Aug 13, 2013 at 12:15 AM, egeh00 <egeh00.aol.com> wrote:
> Dear all,
>
> I know mixing force field is not a good idea for a simulation. However, my advisor insists to use a mixed force field. I will use geometric mean for sigma, and omit the difference with the arithmetric mean in Glycam force field. Most SCEE and SCNB are 1.0 in Glycam, but in OPLS they may be 2.0 or 1.0. Anyhow, they are different. Is it possible to mix the force fields in Amber? Or can I mix them in NAMD or Gromacs? If you can give me some articles about mixed force field, I am grateful very much.
>
> Sincerely,
>
> Xiaoquan Sun.
>
> 2013-08-12
>
>
>
> egeh00
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
:-) Lachele
Lachele Foley
CCRC/UGA
Athens, GA USA
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Received on Tue Aug 13 2013 - 09:30:01 PDT
