Hi
I am running AMBER MMGGSA/PBSA tutorial (
https://ambermd.org/tutorials/advanced/tutorial3/py_script/section1.php)
using AMBER 22. I am using the input files provided in the tutorial (
https://ambermd.org/tutorials/advanced/tutorial3/py_script/files/ras-raf_top_mdcrd.tgz).
I am getting an error message that mentions:
========================================================================================================
Loading and checking parameter files for compatibility...
cpptraj found! Using /programs/x86_64-linux/amber/22/bin/cpptraj
mmpbsa_py_energy found! Using
/programs/x86_64-linux/amber/22/bin/mmpbsa_py_energy
Preparing trajectories for simulation...
50 frames were processed by cpptraj for use in calculation.
Running calculations on normal system...
Beginning GB calculations with
/programs/x86_64-linux/amber/22/bin/mmpbsa_py_energy
calculating complex contribution...
calculating receptor contribution...
calculating ligand contribution...
Beginning PB calculations with
/programs/x86_64-linux/amber/22/bin/mmpbsa_py_energy
calculating complex contribution...
calculating receptor contribution...
calculating ligand contribution...
File "/programs/x86_64-linux/amber/22/bin/MMPBSA.py", line 108, in
<module>
app.parse_output_files()
File
"/programs/x86_64-linux/amber/22/lib/python3.10/site-packages/MMPBSA_mods/main.py",
line 940, in parse_output_files
self.calc_types[key]['delta'] = BindClass(
File
"/programs/x86_64-linux/amber/22/lib/python3.10/site-packages/MMPBSA_mods/amber_outputs.py",
line 1007, in __init__
self.delta2()
File
"/programs/x86_64-linux/amber/22/lib/python3.10/site-packages/MMPBSA_mods/amber_outputs.py",
line 1234, in delta2
self.com.fill_composite_terms()
File
"/programs/x86_64-linux/amber/22/lib/python3.10/site-packages/MMPBSA_mods/amber_outputs.py",
line 372, in fill_composite_terms
self.data[component] = self.data[key] + self.data[component]
File
"/programs/x86_64-linux/amber/22/lib/python3.10/site-packages/MMPBSA_mods/amber_outputs.py",
line 61, in __add__
raise LengthError('length mismatch in energy vectors')
LengthError: length mismatch in energy vectors
Fatal Error!
All files have been retained for your error investigation:
You should begin by examining the output files of the first failed
calculation.
Consult the "Temporary Files" subsection of the MMPBSA.py chapter in the
manual for file naming conventions.
==========================================================================================================
Can anyone help me with this?
Regards
Abhilash
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Received on Mon Dec 11 2023 - 14:00:02 PST
