Re: User force field with FEP?

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Tue Dec 11 2018 - 13:44:33 CST

Hello Randy, the gridForces feature should work in the same simulation with
Alchemical FEP, but its forces are not included in the alchemical
treatment. This means that the same forces should be applied to atoms
being coupled/decoupled, regardless of the value of lambda.

I say this based on how each feature is implemented, but you can easily
verify it by comparing the potential energy in the MISC column for
different alchLambda's.

Giacomo

On Tue, Dec 11, 2018 at 2:29 PM Randy J. Zauhar <r.zauhar_at_usciences.edu>
wrote:

> Do usee-defined force field elements, in particular the 'grid-steered’
> option, work with alchemical free energy perturbation?
>
> Thanks!
>
> Randy
>
> Randy J. Zauhar, PhD
>
> Prof. of Biochemistry
>
> Dept. of Chemistry & Biochemistry
> University of the Sciences in Philadelphia
> 600 S. 43rd Street
> Philadelphia, PA 19104
>
> Phone: (215)596-8691
> FAX: (215)596-8543
> E-mail: r.zauhar_at_usciences.edu
>
>
>
> “*Yeah the night is gonna fall, and the vultures will surround you / *
> *And when you’re lookin’ in the mirror what you see is gon’ astound you*"
>
> — *Death Cab for Cutie*, “Monday Morning"
>
>
>
>

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin

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