Dear Experts,
Installed MMPBSA.py.MPI on gpu cluster successfully, have following questions:
1. Running on serial MMPBSA.py I am able to run the mmpbsa.in file with all the desired result.
2. I am able to perform GB and Decomposition calculations without any problem using
mpirun -np 60 $AMBERHOME/bin/MMPBSA.py.MPI -O -i mmpbsa.in -o Final_rresult.dat -do Final_decom.dat -sp solvated.prmtop -cp complex.prmtop -rp receptor.prmtop -lp ligand.prmtop -y last5ns.dcd > out.log
2. When I run entropy calculations, the problem appears as in form of error "Error with quasi-harmonic MMPBSA.py calculations"
input file:
Input file for running PB and GB
&general
startframe=1, endframe=200, verbose=2, keep_files=2, strip_mask=":WAT:SOD:CLA", interval=1, entropy=1,
/
&gb
igb=1, saltcon=0.100,
/
&decomp
idecomp=1,
dec_verbose=1,
/
I will be very thankful for the reply.
Thanks in advance
Regards
Abhi
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Received on Wed Apr 15 2015 - 21:30:02 PDT
