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makson96 / Dynamics

Dynamics PyMOL Plugin
GNU General Public License v3.0
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gmx_mpi not detected #74

Closed hackerzone85 closed 7 years ago

hackerzone85 commented 8 years ago

I have installed Gromacs 5.1.1in /usr/local/gromacs{bin, lib, include, share} dir and gmx_mpi is in path. When i try to load Dynamics plugin from pymol it give the following error.

Error: 1
<type 'exceptions.ValueError'> Exception in Tk callback
  Function: <function init_function at 0x7fef494a12a8> (type: <type 'function'>)
  Args: ()
Traceback (innermost last):
  File "/usr/lib/python2.7/dist-packages/Pmw/Pmw_1_3/lib/PmwBase.py", line 1747, in __call__
    return apply(self.func, args)
  File "/usr/lib/python2.7/dist-packages/pmg_tk/startup/pymol_plugin_dynamics.py", line 1020, in init_function
    raise ValueError(status[1])
<type 'exceptions.ValueError'>: GROMACS not detected. Please install and setup GROMACS correctly for your platform. Aborting.
ghost commented 8 years ago

Plugin use "gmx" binary to handle GROMACS. In case, where "gmx_mpi" binary is generated, plugin can not detect GROMACS. The quick solution is just link gmx_mpi to gmx. It can be also solved in the plugin, but require a little work.