Here are the input flies binding_energy.mmpbsa
.GENERAL
PREFIX snapshot
PATH ./
COMPLEX 1
RECEPTOR 1
LIGAND 1
COMPT ./com.top
RECPT ./rec.top
LIGPT ./lig.top
GC 0
AS 0
DC 0
MM 1
GB 1
PB 1
MS 1
NM 0
.PB
PROC 2
REFE 0
INDI 1.0
EXDI 80.0
SCALE 3.0
LINIT 1000
PRBRAD 1.4
ISTRNG 0.0
RADIOPT 0
NPOPT 1
CAVITY_SURFTEN 0.0072
CAVITY_OFFSET 0.00
SURFTEN 0.0072
SURFOFF 0.00
.MM
DIELC 1.0
.GB
IGB 2
GBSA 1
SALTCON 0.00
EXTDIEL 80.0
INTDIEL 1.0
SURFTEN 0.0072
SURFOFF 0.00
.MS
PROBE 0.0
SANDER $AMBERHOME/exe/sander
.PROGRAMS
On Mon, May 23, 2011 at 5:00 PM, <steinbrt.rci.rutgers.edu> wrote:
> Hi,
>
> > /usr/local/amber11/bin/sander -O -i pbsa_com.in -o
> pbsa_com.1.out -c ./snapshot_com.crd.1 -p ./com.top not
> successful
>
> This is the command that failed, check pbsa_com.1.out for the actual error
> message. From the messages before, there is probably some input parameter
> missing...
>
> Thomas
>
> Dr. Thomas Steinbrecher
> formerly at the
> BioMaps Institute
> Rutgers University
> 610 Taylor Rd.
> Piscataway, NJ 08854
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
R.Dhilip kumar
Computational Biophysics Lab
Department of Biotechnology
IIT Madras
Chennai-600036
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Received on Mon May 23 2011 - 05:00:04 PDT
