Dear amber users,
I have problem on running mmpbsa using AMBER10 to obtain the decompose
energy. I have extracted 700 snapshots and then I'm trying to perform
the decompose_energy.in as show below; I found the error during the
mmpbsa process like this
"Missing values for MM BGAS"
My decompose_energy.in file is the following:
.GENERAL
PREFIX a_decomp
PATH ./
#
COMPLEX 1
RECEPTOR 1
LIGAND 1
#
COMPT ../prot-lig.prmtop
RECPT ../prot.prmtop
LIGPT ../lig.prmtop
#
GC 0
AS 0
DC 1
#
MM 1
GB 1
PB 0
MS 0
#
NM 0
#
################################################################################
.DECOMP
DCTYPE 2
#
COMREC 1-265,267
COMLIG 266-266
COMPRI 1-265 266-266
RECRES 1-265,267
RECPRI 1-265,267
RECMAP 1-265,267
LIGRES 1-1
LIGPRI 1-1
LIGMAP 266-266
#
################################################################################
.MM
DIELC 1.0
#
################################################################################
.GB
IGB 2
GBSA 2
SALTCON 0.00
EXTDIEL 80.0
INTDIEL 1.0
#
SURFTEN 0.0072
SURFOFF 0.00
Since in my protein there are zinc atoms I have modified the
file /amber10/src/mm_pbsa/mm_pbsa_calceneent.pm with the Zinc
parameters, but without success. The problem remains.
Any suggestions will be grate.
Thank you in advance,
*********************************
Dr.Lucilla Angeli
Dip. Farmaco Chimico Tecnologico
Universita' degli Studi Di Siena
Via Aldo Moro
I-53100 Siena, Italy
Phone: ++39 0577 234256
Fax: ++39 0577 234333
e-mail angeli10.unisi.it
**********************************
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Received on Wed Apr 08 2009 - 01:09:27 PDT
