Question about the installation of uni-GBSA by conda
Tangbbmc opened this issue · 1 comments
Tangbbmc commented
Previously, I have installed Gromacs and gmx_MMPBSA on my Ubuntu system. Then, when I will install uni-GBSA by conda, what are the issues I need to be aware of?
Aunity commented
One important thing is you need to install the mpi4py by conda install mpi4py before install uni-gbsa. Cause pip install unigbsa will use the pypi mpi4py which will cause install error.