Re: [AMBER-Developers] Leap inconsistencies with wildcard torsion (surprise)

From: Jason Swails <jason.swails.gmail.com>
Date: Fri, 13 Nov 2015 10:10:19 -0500

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.
>

‚ÄčTurns out this doesn't work. So we're left with only 2 or 3 as options,
below.
‚Äč


>
> 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
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Received on Fri Nov 13 2015 - 07:30:05 PST
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