Joshua Soon

Wow this worked perfectly, thank you for your help!:)

Actually my intended purpose is to pipe the written PDB file into [PDBfixer](https://github.com/openmm/pdbfixer) to build missing residues and relax the structure for downstream molecular modelling (docking & MD). But PDBfixer...

When PDB fixer selects these residue altlocs, does it do so based on highest occupancy or just the first occurrence?

> @JSLJ23 The following is not a solution to openbabel, however suggests a bypass relying on RDKit. Based on `xyz2mol` by the Jensen group, I forked [xyz2mol_b](https://github.com/nbehrnd/xyz2mol_b) which is capable...

Hi developers of Allegro, any updates on this? I am looking to run it within Gromacs and/or OpenMM as well.

Do the `conformers_archive_v2.tar` contain the energy and forces?

I've only run `ctest -L smoke` in the `build/` directory and it all seems to pass: ``` Test project /gpfs/alpine2/scratch/jslj23/chm205/psi4/build Start 6: casscf-sp 1/20 Test #6: casscf-sp ........................ Passed 12.07...

Running `ctest -L quick` results in: ``` Test project /gpfs/alpine2/scratch/jslj23/chm205/psi4/build Start 2: casscf-fzc-sp 1/185 Test #2: casscf-fzc-sp .................... Passed 3.47 sec Start 3: casscf-semi 2/185 Test #3: casscf-semi ...................... Passed...

With `MP2/cc-PVDZ`, the discrepancies seem to be within 1 Hartree when Summit is compared to local runs. I ran the compairisons for the 20 canonical amino acids (structures from `HF/6-31G*`...

In the end, I built Psi4 from source on Summit with all it's downloadable dependencies compiled from source instead of downloading the `linux-ppc64le` versions from Conda-forge and they work. Namely,...