AMBER Archive (2002)

Subject: Re: PME & cutoff

From: darden (darden_at_gamera.niehs.nih.gov)
Date: Sun May 26 2002 - 12:03:30 CDT

Dear Hungie
The cutoff is applied to the van der Waals interactions. A correction for
the energy and pressure is also added. The electrostatics is not cutoff.
the "direct sum" is cutoff, but the "reciprocal sum" approximated by pme,
compensates for what is missing in direct sum
Hope this helps
Tom Darden
 On Sat, 25 May 2002, A. Hungie wrote:

> Dear Amber users,
>
> Could anyone point me that if I apply PME for MD simulation, does PME method
> use cutoff distance?
>
> Thank you very much in advance.
>
> Hungie
>
>
>
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