Dear amber users:
I'm trying to use mm_pbsa.py to calculate decomposition free energy.
After I ran that input file, there was an error "Found unknown atflg DC", but DC is the correct section name of decomposition, so I don't know how to modify the bug.
Any help will be appreciated, thank you at advance.
The input file--binding_energy.mmpbsa-- is attached below:
.GENERAL
VERBOSE 1
PARALLEL 0
PREFIX snapshot
PATH ./
START 1
STOP 150
OFFSET 1
COMPLEX 1
RECEPTOR 1
LIGAND 1
COMPT ./complex.prmtop
RECPT ./receptor.prmtop
LIGPT ./GDP.prmtop
GC 0
AS 0
DC 1
MM 1
GB 1
PB 1
MS 0
NM 0
.PB
PROC 2
REFE 0
INDI 1.0
EXDI 80.0
SCALE 2
LINIT 1000
ISTRNG 0
RADIOPT 0
PRBRAD 1.4
INP 1
SURFTEN 0.00542
SURFOFF 0.92
.MM
DIELC 1.0
.GB
IGB 5
GBSA 2
SALTCON 0
EXTDIEL 80.0
INTDIEL 1.0
SURFTEN 0.00542
SURFOFF 0.92
.DC
DCTYPE 2
COMREC 1-189,191
COMLIG 190
.PROGRAMS
--
Kang Ning
School of pharmacy
SJTU
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Received on Sat Oct 08 2016 - 02:30:02 PDT
