Dear amber users,
I have problem on running mmpbsa using AMBER9 to obtain the decompose
energy. After i extracted 100 snapshots and then performed the
decompose_energy.in as show below; i found the error during the mmpbsa
process like this
" Missing values for MM BGAS "
When i check the end of the log file of this process, it stop at line below;
=>> Doing statistics
=>> Values of global variables
TEMP = 300
R = 8.314
gammaP = 0.00542
betaP = 0.92
gammaG = 0.0072
betaG = 0.00
=>> Reading input
=>> Reordering files
Final order:
1. snapshot_com.all.out: 1 - 237
2. snapshot_rec.all.out: 1 - 230
3. snapshot_lig.all.out: 231 - 237
=>> Reading files
Reading snapshot_com.all.out
Reading snapshot_rec.all.out
Checking CALC
Reading snapshot_lig.all.out
For the decompose_energy.in are following;
.GENERAL
PREFIX snapshot
PATH ./
#
COMPLEX 1
RECEPTOR 1
LIGAND 1
#
COMPT ./enz-lig.top
RECPT ./enz.top
LIGPT ./lig.top
#
GC 0
AS 0
DC 1
#
MM 1
GB 1
PB 0
MS 0
#
NM 0
############################################################################
.DECOMP
DCTYPE 2
#
COMREC 1-230
COMLIG 231-237
COMPRI 1-237
RECRES 1-230
RECPRI 1-230
RECMAP 1-230
LIGRES 231-237
LIGPRI 231-237
LIGMAP 231-237
############################################################################
.MM
DIELC 1.0
############################################################################
.GB
IGB 2
GBSA 2
SALTCON 0.00
EXTDIEL 80.0
INTDIEL 1.0
#
SURFTEN 0.0072
SURFOFF 0.00
So, any suggestions will be grate.
Thank you in advance,
Jitrayut Jitonnom
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Received on Wed Apr 25 2007 - 06:07:18 PDT
