Dear All,
I am using MM-PBSA (AMBER10) for binding free enrgy calculation...
i ran mm_pbsa.pl binding_energy.mmpbsa > binding_energy.log..
which gave the error
¨ Grid origin corrected at level
2 10.000
33.500 20.500
PB Bomb in setgrd(): focusing grid too large 2
reset fillratio to a larger number 2.000
.............
then i set ¨ fillratio = 4¨
then i again ran the script then it gave me the error ¨ No data for 0+2 MM BOND 119¨
Processing GB GBTOT
Doing 1 GB GBSOL
Doing 1 MM GAS
Doing 1 GB GBSOL
Doing 1 MM GAS
Doing 1 GB GBSOL
Doing 1 MM GAS
Processing PB PBTOT
Doing 1 PB PBSOL
Doing 1 MM GAS
Doing 1 PB PBSOL
Doing 1 MM GAS
Doing 1 PB PBSOL
Doing 1 MM GAS
=>> Calc delta from raw data
what should i do now
thanks
Vikas Sharma (+91-9780449303)
Molecular Modeling lab.
Department of Medicinal Chemistry
National Institute of Pharmaceutical Education & Research (NIPER),
SAS Nagar, Mohali,
Punjab (INDIA)
Explore and discover exciting holidays and getaways with Yahoo! India Travel
http://in.travel.yahoo.com/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 06 2009 - 08:51:09 PDT
