[AMBER-Developers] Electric Fields

From: Charles Lin <clin92.ucsd.edu>
Date: Fri, 19 Feb 2016 23:07:49 +0000

Hi everyone,

I've been working on implementing external electric fields into AMBER the last few weeks.

Using a force for Fx, Fy, Fz to be the charge of the atom times the charge of the electric field in the x,y,z direction.

I was wondering if anyone knew whether or not there should be a virial component in this.

It seems from here https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2004-July/011473.html that external forces should not be included, but I think since the forces effect the internal movements of the system, the virial should still be added (or would be subtracted because its external?) similar to how it is done in the nonbonded code (pairs_calc.i).

So virial vxx would be something like force generated by electric field on x * (x coodinate of molecule - x origin of periodic cell).

Any thoughts?


Charlie Lin
Graduate Student
Walker Lab
San Diego Supercomputer Center
AMBER-Developers mailing list
Received on Fri Feb 19 2016 - 15:30:02 PST
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