Hello
Dear Amber users
kindly anyone help me please. i have got this type of error (mentioned
below) in calculating mmpbsa energy since dec 2018 but after searching alot
still didnot find any solution..please could anyone help me.why i got
prmtop error in complex-nowater.prmtop file..
mmpbsa error
linux-njex:/home/awd/2-revised # MMPBSA.py -O -immpbsa.in -o
FINAL-RESULTS-MMPBSA.dat -sp complex-water.prmtop -cp
complex-nowater.prmtop -rp rec.prmtop -lp pep.prmtop -y md50.mdcrd
Loading and checking parameter files for compatibility...
mmpbsa_py_energy found! Using /opt/amber18/bin/mmpbsa_py_ene
rgy
cpptraj found! Using /opt/amber18/bin/cpptraj
Preparing trajectories for simulation...
50 frames were processed by cpptraj for use in
calculation.
Running calculations on normal system...
Beginning GB calculations with /opt/amber18/bin/mmpbsa_py_ene
rgy
calculating complex contribution...
File "/opt/amber18/bin/MMPBSA.py", line 100, in
<module>
app.run_mmpbsa()
File "/opt/amber18/lib/python2.7/site-packages/MMPBSA_mods/main.py", line
218, in run_mmpbsa
self.calc_list.run(rank, self.stdout)
File "/opt/amber18/lib/python2.7/site-packages/MMPBSA_mods/calculation.py",
line 82, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File "/opt/amber18/lib/python2.7/site-packages/MMPBSA_mods/calculation.py",
line 157, in run
self.prmtop))
CalcError: /opt/amber18/bin/mmpbsa_py_energy failed with prmtop
complex-nowater.prmtop!
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complex-nowater.prmtop
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Received on Wed Feb 06 2019 - 08:30:02 PST
