AMBER Archive (2000)

Subject: PME group decomposition

From: Andrew Petersen (andrew_at_jmr2.xtal.pitt.edu)
Date: Fri Nov 10 2000 - 11:46:19 CST


Amber users

I'm trying to do group energy decomposition but ANAL uses a simple cut
off instead of Ewald for the electrostatics.

1) Does anyone have a version of ANAL that includes PME calculation for
the electrostatics?
2) Does anyone have a version of SANDER that includes group analysis?
2) Can anyone suggest a workaround?

Andrew Petersen