Re: [AMBER] Question about AMBER energy decomposition

From: Jason Swails <jason.swails.gmail.com>
Date: Fri, 3 Jul 2015 17:30:00 -0400

On Fri, Jul 3, 2015 at 3:28 PM, Lee-Ping Wang <leeping.stanford.edu> wrote:

> Hi everyone,
>
> I'd like to know whether sander has the ability to separate the proper and
> improper dihedral energy contributions in the output file. Thanks a lot!
>

‚ÄčNo it can't, since they're all included in the same potential list (at
least to my knowledge). We can add this to ParmEd-OpenMM, though.
Basically, just have omm_dihedral_force return two forces -- one containing
*just* the improper periodics and another containing *just* the proper
torsions. (Structure already knows how to handle a function returning
multiple Force objects, since the omm_nonbonded_force often has to do this).

We can chat a bit more about this on the ParmEd issue tracker as well if
this is the route you want to go.

All the best,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Jul 03 2015 - 15:00:02 PDT
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