Re: Using a different potential with NAMD

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Jun 12 2015 - 09:39:47 CDT

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hi alex,

On Fri, Jun 12, 2015 at 10:08 AM, Wade, Alex <alex.wade_at_kcl.ac.uk> 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.

axel.

>
> Many Thanks,
>
> Alex

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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