[AMBER] Error with MMPBSA - per residue decomposition

From: Prasanth G, Research Scholar <prasanthghanta.sssihl.edu.in>
Date: Sat, 13 Jun 2020 13:21:15 +0530

Dear all,
I am interested in carrying out MMPBSA and determine the per residue energy
contribution towards the binding free energy.

My mmpbsa.in looks like this -
Input file for running PB and GB
   endframe=50, verbose=2,interval=5,
  idecomp=2, dec_verbose=3,
  print_res=“173, 177, 359, 363, 364, 368, 402, 403, 406, 410, 546, 603,
However on executing the command -
mpirun -np 10 $AMBERHOME/bin/MMPBSA.py.MPI -O -i mmpbsa.in -o
FINAL_RESULTS_MMPBSA.dat -sp ../comsol.prmtop -cp ../comdry.prmtop -rp
../prodry.prmtop -lp ../ligdry.prmtop -y production_mmpbsa_20_30.nc >
progress.log &

I get this error -
libibverbs: Warning: couldn't open config directory
File "/usr/local/amber16/bin/MMPBSA.py.MPI", line 99, in <module>
"/usr/local/amber16/lib/python2.7/site-packages/MMPBSA_mods/main.py", line
141, in file_setup
    create_inputs(INPUT, self.normal_system, self.pre)
line 56, in create_inputs
    com_card, rc_card, lc_card =
line 541, in Group
    rec_group_type, lig_group_type)
line 591, in _binding_group
line 845, in _select_residues
    raise SelectionError('Invalid selection! Integers expected.')
SelectionError: Invalid selection! Integers expected.
Error occured on rank 0.
Exiting. All files have been retained.
Request you to help me overcome this issue.
Thank you.

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Received on Sat Jun 13 2020 - 01:00:03 PDT
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