Ville Takio

NMR calculations and pH

1

A great feature would be to print out NMR data prediction with J-couplings with/from the generated output with keyword "NMROUT(C, H, F...) etc". EPS would be mandatory to simulate the...

NQH-flipper

5

I would like to propose a feature to correct the rotamers, mainly asparagine, glutamine and histidines while working with protein models. Jimmy proposed the use of https://flipper.services.came.sbg.ac.at/cgi-bin/flipper.php but I think...

Support for SLURM?

10

Is anybody working with SLURM implementation of openmopac for using clusters (boost + openmpi support)

GPU support?

14

Is anyone working on the GPU support from the [older files](https://github.com/openmopac/mopac-archive/tree/main/2016_MOPAC2016)?

Failed to kekulize from MOL2 to PDB

2

Open Babel version: latest github pull Operating system and version: Linux. ## Actual Behavior *** Open Babel Warning in ReadMolecule Failed to kekulize aromatic bonds in MOL2 file (title is...

Most of systems use externally managed environments nowdays and pip install cannot be done unless one wants to break their system completely. However, pipx can be used to install the...