Re: How to replace NAMD electrostatics

From: Axel Kohlmeyer (
Date: Tue Nov 19 2013 - 17:03:48 CST

On Wed, Nov 20, 2013 at 12:00 AM, Aron Broom <> wrote:
> you may want to consider OpenMM, in particular search the documentation for
> "CustomNonBondedForce" and "CustomCompoundBondForce".
> the above will make adding your own custom potential extremely easy. I'm
> not sure how easy it is to disable the electrostatics though, you might
> still need to follow Axel's suggestion of just setting the charges to 0
> (though sadly this means the calculations still take place).

i don't think that it will make much of a difference. based on my
experience with people trying similar projects with different codes,
the performance of the external code will determine the overall
performance by a large margin. ;-)



> --
> Aron Broom M.Sc
> PhD Student
> Department of Chemistry
> University of Waterloo

Dr. Axel Kohlmeyer
International Centre for Theoretical Physics, Trieste. Italy.

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