Skip to first unread message
ml l
Sep 6, 2023, 4:28:29 AM9/6/23
to gmx_MMPBSA
Hello, I would like to use gmx_MMPBSA to calculate the binding free energy of a small molecule and membrane protein systems. But this error occurs when I running the command, how to solve it?
Mario Sergio Valdes
Sep 6, 2023, 11:23:40 AM9/6/23
to gmx_MMPBSA
Probably, this error is related to the mpi library. Please, check the mpi version and try to create a fresh conda environment
Let me know if you have any doubts
Reply all
Reply to author
Forward
0 new messages