[GaMD-discuss] classification of boost potentials with respect to force field components

[Blake M. <me...@al...>]

Yinglong,

I have been re-reading through your series of GaMD papers as well as
Donald's original aMD paper to get a handle on the theory behind
implementing the boost potentials in GaMD, as I am attempting to update
your implementation of GaMD in openMM using Pengfei Li's openMM-native
implementation as a template.

Quick questions:
1. The dihedral boost only adds energy to the dihedral term in the bonded
energy portion of the force field, correct? (Not the bond and angle terms.)
2. The total boost is applied to both the bonded and nonbonded components
of the force field, correct?

Thanks for the clarification on this :-)

Blake

-- 

Principal Scientist

Alivexis


Adjunct Professor

C. Eugene Bennett Department of Chemistry

www.mertzlab-biophysics.com <http://www.mertzlab-biophysics.com/index.html>


"Life is not easy for any of us. But what of that? We must have
perseverance and above all confidence in ourselves. We must believe that we
are gifted for something and that this thing must be attained." Marie Curie

"Start by doing what's necessary; then do what's possible; and suddenly you
are doing the impossible." St. Francis of Assisi