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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Received on Wed Sep 10 2008 - 06:07:31 PDT
