Dear Sir,
I was trying to calculate MMPBSA to a protein-ligand complex by
switching on entropy, but I am getting the fallowing error
Preparing trajectories for simulation...
50 frames were processed by cpptraj for use in calculation.
Running calculations on normal system...
Beginning GB calculations with
/home/braf/md/amber12/bin/mmpbsa_py_energy
calculating complex contribution...
calculating receptor contribution...
CalcError: /home/braf/md/amber12/bin/ptraj failed with prmtop
../complex-gas.prmtop!
Error occured on rank 18.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 18
[1]+ Exit 1 ./script.sh
I was able to generate values with out entropy. the parameters for
MMPBSA calculations that I am using are
Input file for running PB and GB in serial
&general
endframe=50, keep_files=2,
#entropy=1,
/
&gb
igb=5, saltcon=0.100,
/
&pb
inp=1,
istrng=0.100,
/
kindly suggest me how to do this.
Regards
--
Arun Kumar Somavarapu
Project Fellow,
Dr. Pawan Gupta Lab,
Protein Science and Engineering Dept,
Institute of Microbial Tecnology,
Sec 39-A, Chandigarh - 160036.
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Received on Thu Mar 27 2014 - 22:30:02 PDT
