AMBER Archive (2008)

Subject: AMBER: MM/GBSA Error during deccomposition

From: N.R. Jena (nrjena_at_gmail.com)
Date: Wed Dec 03 2008 - 06:01:04 CST

Dear Amber users,

I got an error like "Missing BELE for MM in 1 (residue 435)" while
decomposition of complex. Residue 435
corresponds to one of the water molecules of the water box. I followed
the previous question-answer section in this regard, but could not
find any answer. my input file is like this:

@GENERAL
PREFIX snapshot
PATH ./snapshot/
COMPLEX 1
RECEPTOR 1
LIGAND 1
COMPT ./complex4_min_Ions.top
RECPT ./1q3d_H.top
LIGPT ./H894_H.top
GC 0
AS 0
DC 1
MM 1
GB 1
PB 0
MS 0
NM 0
@PB
PROC 2
REFE 0
INDI 1.0
EXDI 80
SCALE 2
LINIT 1000
PRBRAD 1.4
ISTRNG 0
RADIOPT 0
NPOPT 1
CAVITY_SURFTEN 0.0072
CAVITY_OFFSET 0.00
SURFTEN 0.0072
SURFOFF 0.00
CUTRES 12
FILLRATIO 2
@MM
DIELC 1.0
@GB
IGB 1
GBSA 2
SALTCON 0.00
EXTDIEL 80
INTDIEL 1.0
SURFTEN 0.0072
SURFOFF 0.00
@MS
PROBE 0.0
@DECOMP
DCTYPE 2
COMREC 1-5474
COMLIG 5475-5521
COMPRI 1-5521
RECRES 1-5474
RECPRI 1-5474
RECMAP 1-5474
LIGRES 1-47
LIGPRI 1-47
LIGMAP 5475-5521

It will be quite helpful, if someone will guide me.

With warm regards,

(N.R. Jena)
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