From: Peter Freddolino (petefred_at_umich.edu)
Date: Fri Jun 12 2015 - 09:25:32 CDT
As a quick approach, you could use the tabulated potentials feature (see http://www.ks.uiuc.edu/Research/namd/2.10/ug/node23.html#SECTION00082700000000000000).
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 <alex.wade_at_kcl.ac.uk> wrote:
> 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,
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