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Topics - moondog

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General / error run simulate
« on: February 28, 2020, 04:45:44 PM »
I'm running a simulation with raspa2
my simulation input is

SimulationType                 MonteCarlo
NumberOfCycles                 10000
NumberOfInitializationCycles   5000
PrintEvery                     1000
RestartFile                    no

Forcefield                     UFF
CutOff                         12.00

Framework                      0
FrameworkName                  ZIF-8
UnitCells                      2 2 2
ExternalTemperature            298.0
ExternalPressure               10000000.0

Movies                         yes
WriteMoviesEvery               1000

Component 0 MoleculeName               RFP
            MoleculeDefinition         Drugs
            TranslationProbability     1.0
            RotationProbability        1.0
            ReinsertionProbability     1.0
            SwapProbability            1.0
            CreateNumberOfMolecules    0

and UFF force field il correctly in raspa-dir

I obtain this error

Process Process-1:
Traceback (most recent call last):
  File "/usr/lib/python3.5/multiprocessing/", line 249, in _bootstrap
  File "/usr/lib/python3.5/multiprocessing/", line 93, in run
    self._target(*self._args, **self._kwargs)
  File "/usr/local/lib/python3.5/dist-packages/RASPA2-2.0.3-py3.5-linux-x86_64.egg/RASPA2/", line 119, in _script_subprocess
    libraspa = cdll.LoadLibrary(os.path.join(libraspa_dir, libraspa_file))
  File "/usr/lib/python3.5/ctypes/", line 425, in LoadLibrary
    return self._dlltype(name)
  File "/usr/lib/python3.5/ctypes/", line 347, in __init__
    self._handle = _dlopen(self._name, mode)
OSError: /usr/local/lib/python3.5/dist-packages/RASPA2-2.0.3-py3.5-linux-x86_64.egg/RASPA2/simulations/lib/ invalid ELF header

How could I fix it?


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