Re: Using a different potential with NAMD

From: Peter Freddolino (
Date: Fri Jun 12 2015 - 09:25:32 CDT

Hi Alex,
As a quick approach, you could use the tabulated potentials feature (see
Modifying the nonbonded code is comparatively a huge pain, and should be avoided if possible.
> On 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?
> Many Thanks,
> Alex

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