Dear Amber Users,
Greetings
I've tried to run MMPBSA.py for a complex but I encountered the following
error:
*/share/apps/amber14/bin/mmpbsa_py_energy: error while loading shared
libraries: libfftw3.so.3: cannot open shared object file: No such file or
directory File "/share/apps/amber14/bin/MMPBSA.py", line 96, in
<module> app.run_mmpbsa() File
"/share/apps/amber14/bin/MMPBSA_mods/main.py", line 218, in run_mmpbsa
self.calc_list.run(rank, self.stdout) File
"/share/apps/amber14/bin/MMPBSA_mods/calculation.py", line 79, in run
calc.run(rank, stdout=stdout, stderr=stderr) File
"/share/apps/amber14/bin/MMPBSA_mods/calculation.py", line 148, in run
self.prmtop))CalcError: /share/apps/amber14/bin/mmpbsa_py_energy failed
with prmtop ../1yjd-model_dry.prmtop!Exiting. All files have been retained.*
Is it because the library is not in the same path? If yes, how do I define
it? Kindly suggest
Thank you
Regards
Harmeet
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Received on Mon Apr 11 2016 - 22:00:03 PDT
