AMBER Archive (2008)

Subject: AMBER: energy decomposition with sander?

From: Yongmei Pan (amber20080905_at_gmail.com)
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
 &cntrl
 ntpr = 5,
 cut = 199.0,
 ntb = 0,
maxcyc = 1,
 ncyc = 500,
 ntr = 0,
 idecomp=1,
 imin = 1, ibelly=0
 &end
LIGAND
LRES 532 532
END
RECEPTOR
RRES 1 531
printout
RES 531
END

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

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