From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Nov 19 2013 - 16:54:29 CST
On Tue, Nov 19, 2013 at 11:36 PM, Juba, Derek <derek.juba_at_nist.gov> wrote:
> Hi, I'm interested in replacing NAMD's electrostatic calculations with some
> of my own, and was wondering if anyone could give me some advice on how to
> do this. As far as I can tell, the simplest way would be to set the cutoff
> parameter for nonbonded interactions to a distance of 0, and then use the
> extForces parameter to call my program to perform my electrostatic
> calculations, and then add the resulting forces to NAMD's other forces.
> One trouble with this is that it would disable NAMD's Van der Waals
> calculations in addition to the electrostatics, but I think I could
> calculate the Van der Waals forces myself as well without too much trouble.
> My questions are, first, will this work for disabling NAMD's electrostatics,
> or is there some gotcha that I'm missing? And second, is there a better
> way, that might allow NAMD to continue to perform the Van der Waals
i forgot this one. sure. there is an easier way, you can just set all
charges to zero.
> Thanks for any help,
> -Derek Juba
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
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