PME for electrostatics and cutoff for vdW?

From: Christian Jorgensen (
Date: Thu Feb 10 2011 - 11:07:53 CST

Hi all,
in NAMD,
(non-bonded) van der Waals interactions are always truncated at cutoff distance if command "cutoff" is enabled.

(non-bonded) electrostatic interactions are dealt with in two ways:
I) Electrostatics fully truncated at cutoff distance using command "cutoff"
II) Employing full electrostatics. Not truncated at cutoff distance, "cutoff" parameter represents the local interaction distance (distance within which electrostatic pairs are calculated every time step, and outside only periodically)

PME is a full electrostatics method for use with periodic boundary conditions.

My question: If "PME" is enabled, then they deal with electrostatics. Does the "cutoff" function then only deal with van der Waals interactions?


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