Hi a;l
I got another error produced in MMPBSA run
Loading and checking parameter files for compatibility...
cpptraj found! Using amber22/bin/cpptraj
mmpbsa_py_energy found! Using amber22/bin/mmpbsa_py_energy
Preparing trajectories for simulation...
20 frames were processed by cpptraj for use in calculation.
Running calculations on normal system...
Beginning GB calculations with /usr/local/amber22/bin/mmpbsa_py_energy
calculating complex contribution...
calculating receptor contribution...
calculating ligand contribution...
File "/usr/local/amber22/bin/MMPBSA.py", line 108, in
app.parse_output_files()
File "/usr/local/amber22/lib/python3.10/site-packages/MMPBSA_mods/main.py", line 995, in parse_output_files
self.calc_types[key]['delta'] = BindClass(
File "/usr/local/amber22/lib/python3.10/site-packages/MMPBSA_mods/amber_outputs.py", line 1027, in __init__
self.delta2()
File "/usr/local/amber22/lib/python3.10/site-packages/MMPBSA_mods/amber_outputs.py", line 1256, in delta2
self.lig.fill_composite_terms()
File "/usr/local/amber22/lib/python3.10/site-packages/MMPBSA_mods/amber_outputs.py", line 373, in fill_composite_terms
self.data[component] = self.data[key] + self.data[component]
File "/usr/local/amber22/lib/python3.10/site-packages/MMPBSA_mods/amber_outputs.py", line 62, in __add__
raise LengthError('length mismatch in energy vectors')
LengthError: length mismatch in energy vectors
how can I trace the problem associated with this error ?
Thanks
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Received on Thu Sep 19 2024 - 19:30:02 PDT
