Hi
I have AmberTools20 pre-installed on a Centos machine. The MPI versions of
sander, pmemd and cpptraj are installed and work fine. But I don't see
MMPBSA.py.MPI. I consulted with the people who have installed Amber on this
system and they told me that the standard installation that they used is as
follows:
cmake3 /usr/local/amber20_src
-DCMAKE_INSTALL_PREFIX=/usr/local/amber20
-DCOMPILER=GNU
-DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE
-DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE
2>&1 | tee cmake.log
make install
make clean
Is there a way now that I can add MMPBSA.py.MPI on this machine?
Thanks,
Hamed S. Hayatshahi
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Received on Mon Oct 05 2020 - 13:00:02 PDT
