Hi all,
I am trying to perform MMPBSA to calculate the binding free energy of a
protein-ligand complex. The following error message has resulted, can anyone
please what might be the reason. Thank you in advance.
This is my input file : mmpbsa.in
Input file for running PB and GB in serial
&general
startframe=1,endframe=200,interval=1, keep_files=2,
receptor_mask=':1-316', ligand_mask=':317',
/
&gb
igb=2, saltcon=0.100,
/
&pb
istrng=0.100,
/
Bad data for namelist object igb
namelist read: missplaced = sign
Bad data for namelist object igb
Bad data for namelist object igb
namelist read: missplaced = sign
Error: Sander output is missing values!
VDWAALS = ************* EEL = -10641.5711 EGB =
-6880.1883
--
Hymavathi,
MS(Pharm),
Center for Pharmacoinformatics,
National Institute of Pharmaceutical Education and Research(NIPER),
Mohali,
INDIA.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Apr 20 2010 - 04:00:03 PDT
