RE: PME off

From: Kamp, Marc vander (
Date: Tue Jul 06 2004 - 01:50:24 CDT

Michael Grabe wrote:
> Is NAMD doing a simple pairwise calculation using the cutoff parameter
> value I gave for the van der Waal parameters?
Yes, like is stated in the manual (p. 43 in the pdf). This is the 'common' way to treat electrostatics.
> If so, can I turn this off?
Don't know about that. (But why would you want to?)
Maybe you could work around it by using PME or DMPTA/FMA but changing the parameters (eg very large grid size)??? This is no 'clean' way of course. You might have to hack the code.


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