Xu QiXuan

> Failed to read molecule lig_data/UFP3.mol2 as a .mol2 file. Please, check your input. Try to use mol file instead of mol2

check your gromacs using which gmx and which gmx_mpi

The issue arises in the latest version of PYAUTOFEP code. You can try using a previous version of PYAUTOFEP or opt to use a pre-established system. As for the problem...

> > The issue arises in the latest version of PYAUTOFEP code. You can try using a previous version of PYAUTOFEP or opt to use a pre-established system. As for...

> My pre-established system doesn't contain ligands. I've encountered the error , and because I haven't worked on the project for so long, I can't remember the details. It seems...

check your gromacs path using "which gmx" and "which gmx_mpi"