AMBER Archive (2007)

Subject: AMBER: mm_pbsa and energy decomposition (missing BELE for MM in 1)

From: Alessandro Nascimento (al.s.nascimento_at_gmail.com)
Date: Tue Jul 31 2007 - 16:34:12 CDT

Hi all,

I've done a simulation of a protein-ligand complex, where my ligand is
the "first residue" in the complex file. My input file has

DCTYPE 2
COMREC 2-259
COMLIG 1-1
COMPRI 1-259
RECRES 2-259
RECPRI 2-259
RECMAP 2-259
LIGRES 1-1
LIGPRI 1-1
LIGMAP 1-1

It runs okay until the following message appears

=>> Reading files
    Reading snapshot_com.all.out
    Reading snapshot_rec.all.out
    Checking CALC
    Missing BELE for MM in 1 (residue 258)

I've searched in the list and found others asking the same thing but
found no answers.
Does anybody have any clue?

Regards and thanks in advance
[ ]s

--alessandro
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