BJWiley23

Sounds good. I think this important so I will take a look at the code and see what I can find. Thanks.

Either not updated package or they didn't update it before uploading to conda: ``` % grep __version__ ~/anaconda3/pkgs/openbabel-3.1.1-py38hc545d94_1/lib/python3.8/site-packages/openbabel/__init__.py __version__ = "3.1.0" ``` The `openbabel-3.pc` pkgconfig file indicates still version 3.1.0...

Yes there is something really wrong with how obabel makes the connections for peptide PDB files that have absolutely no CONECT in initial PDB for ATOM atoms, i.e. no CONECT...

Looks like you changed it to `-o sdf` but didn't remove `--sdf`

How do you even build the msa library along with LIBS? Do you put them in quotes with the build script: `./build "target1 target2 ..."` as in `./build "LIBS msa"`?

that's okay, i see they get build as static `libmodule.a` under `lib` in build folder. That may be the key point to make in doc. I am assuming these go...

sounds like a plan, I will give that a try

I just used Clang and can get it to compile with MPI. What boggles my mind is that the notes from the NAMD download it says to cd to `/tests/charm++/megatest`...

Now I am think the instructions all changed to just make the programs to run. So I did an install with `./build LIBS ...` which should have built all libraries...

This only occurred cloning the most recent master repo. I downloaded v7.0.0 and it built the ASM objects fine no problem from the build command.