Re: Molecule-based Electrostatics Cutoff?

From: David Hardy (dhardy_at_ks.uiuc.edu)
Date: Mon Sep 11 2017 - 17:21:11 CDT

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Hi Dave,

No, NAMD evaluates non-bonded interactions using a fixed cutoff distance.

Best regards,
Dave

--
David J. Hardy, Ph.D.
Theoretical and Computational Biophysics
Beckman Institute, University of Illinois
dhardy_at_ks.uiuc.edu
http://www.ks.uiuc.edu/~dhardy/
> On Sep 11, 2017, at 4:58 PM, David Huggins <djh210_at_cam.ac.uk> wrote:
> 
> Hello all,
> 
> I have a question about the use of electrostatics in NAMD using a
> cutoff (not PME). Does NAMD use a molecule-based cutoff?
> 
> Thanks,
> 
> Dave
> 
> 
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> 
> Dr David J. Huggins
> University of Cambridge
> Theory of Condensed Matter Group
> Cavendish Laboratory
> JJ Thomson Avenue
> Cambridge, CB3 0HE
> United Kingdom
> 
> Phone: +44 (0)1223 766397
> Email:  djh210_at_cam.ac.uk
> Web:   http://huggins-lab.tcm.phy.cam.ac.uk/
> 
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

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