The '-multi' parameter has been removed in the 2020 version of gromacs.

protocaller / ProtoCaller

Full automation of relative protein-ligand binding free energy calculations in GROMACS

http://protocaller.readthedocs.io

GNU General Public License v3.0

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The '-multi' parameter has been removed in the 2020 version of gromacs. #16

Closed kexul closed 3 years ago

kexul commented 3 years ago

The '-multi' parameter has been removed in the 2020 version of gromacs, the runSimulation function may need to be updated.

msuruzhon commented 3 years ago

I have just pushed a commit that restructures the runSimulation function and should hopefully fix this problem. It might need some testing though, since there are many combinations of parameters that could be passed to the function.