Error in command 'prepare_dual_topology.py'

luancarvalhomartins / PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

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Open gsaha322 opened 12 months ago

gsaha322 commented 12 months ago

github_issue I am facing this issue after using the command prepare_dual_topology.py. Please clarify the issue.

AzraelXu commented 9 months ago

check your gromacs using which gmx and which gmx_mpi