Hello:
I am following tutorial on
http://ambermd.org/tutorials/advanced/tutorial3/py_script/section4.htm
However, there is no FINAL_RESULTS_MMPBSA.dat
<
http://ambermd.org/tutorials/advanced/tutorial3/py_script/files/FINAL_RESULTS_MMPBSA_parallel.dat>
generated.
Here is my input file:
&general
endframe=100, verbose=1,
/
&gb
igb=2, saltcon=0.150
/
&pb
istrng=0.150, fillratio=4.0
/
and I submit job with command:
mpirun -np 16 MMPBSA.py.MPI -O -i 06-mmpbsa.in -o
FINAL_RESULTS_MMPBSA.dat -sp sol.prmtop -cp com.prmtop -rp rec.prmtop
-lp lig.prmtop -y prod*.mdcrd > progre
ss.log&
here is the progress.log file:
mmpbsa_py_energy found! Using
/home/albert/install/amber14/bin/mmpbsa_py_energy
cpptraj found! Using /home/albert/install/amber14/bin/cpptraj
Preparing trajectories for simulation...
100 frames were processed by cpptraj for use in calculation.
Running calculations on normal system...
Beginning GB calculations with
/home/albert/install/amber14/bin/mmpbsa_py_energy
calculating complex contribution...
thx a lot
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Received on Fri Jul 17 2015 - 06:00:08 PDT
