On Fri, Nov 13, 2015 at 9:54 AM, Jason Swails <jason.swails.gmail.com>
wrote:
>
> 1. Move all of the generic torsions to the *end* of the torsion list in
> gaff.dat -- this still leaves you open to this problem if you override
> generic torsions with an frcmod file, don't override all generic
> periodicities, and then load the frcmod file *after* gaff.dat is loaded.
>
Turns out this doesn't work. So we're left with only 2 or 3 as options,
below.
>
> 2. After all torsions have been assigned, go through and delete the ones
> that are tagged as wild-card for 4 atoms that *also* have specific torsions
> assigned
>
> 3. Same thing as 2, except just set the force constant to the wild-card
> torsions to 0 so they don't add to the potential.
>
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Nov 13 2015 - 07:30:05 PST
