Re: Using a different potential with NAMD

From: Axel Kohlmeyer (
Date: Fri Jun 12 2015 - 09:39:47 CDT

hi alex,

On Fri, Jun 12, 2015 at 10:08 AM, Wade, Alex <> wrote:
> Hello:
> Trying to replace Lennard Jones potential in NAMD,only for a TIP3P
> simulation, with a Buckingham potential. Think I have narrowed the LJ
> calculation down to ComputeNonbondedBase.h or ComputeNonbondedBase2.h. Which
> lines specifically should be modified?

please consider the following rule of the thumb: if you have to ask
which lines to change, then you should not change the source.


> Many Thanks,
> Alex

Dr. Axel Kohlmeyer
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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