AMBER Archive (2008)

Subject: AMBER: energy decomposition with sander?

From: Yongmei Pan (
Date: Mon Sep 08 2008 - 16:32:32 CDT

 Hi, All

I'm trying to calculate the binding energy between ligand and protein with
polarizable potentials leaprc.ff02(EP). I know the sander output file can
print out the interaction between individual residues with idecomp=1. The
input file I used is:

 # Control section
 ntpr = 5,
 cut = 199.0,
 ntb = 0,
maxcyc = 1,
 ncyc = 500,
 ntr = 0,
 imin = 1, ibelly=0
LRES 532 532
RRES 1 531
RES 531

The reported error is:
IDECOMP is not compatible with EWALD

Can anybody knows what's wrong with the input file? Thanks!

Yongmei Pan
Pharmaceutical Sciences, University of Kentucky

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)