Re: Reaction field treatment

From: Axel Kohlmeyer (
Date: Sat Jun 29 2013 - 08:21:54 CDT

On Fri, Jun 28, 2013 at 8:24 AM, Neelanjana Sengupta
<> wrote:
> Dear NAMD experts,
> Does the NAMD simulation package allow for the Reaction field treatment in a
> solvent simulation? I could not find adequate documentation for this. If
> not, are we to expect this soon (as some comparable simulation packages
> already provide this)?

what do you mean by "already"? it is more that particle mesh ewald came later.

> Some pointers would be highly appreciated.

if you don't want PME, you can turn it off. the result is for all
practical purposes the same, i.e. equally bad for almost anything.


> Thanks and regards,
> Neelanjana

Dr. Axel Kohlmeyer
International Centre for Theoretical Physics, Trieste. Italy.

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