djcole56

Worth mentioning too @jennyfothergill that you could instead use psi4, which is an open source package, for the quantum chemistry calculations if it includes all the functionality you need.

Also easiest way to run with psi4, is something like this (for methanol): `qubekit run -sm "CO" -n methanol -p 3b` The "-p" option refers to the set of protocols...

I think pretty much all of the above offers improvement in its own way. I don't have a huge problem with the serial optimisation, as one can instead trivially parallelise...

Hi, just a few comments. As you've noticed when converting QUBE into xml file format, we've treated a protein just as one big organic molecule, where every atom has the...

Hi, Thanks, this sounds promising. I'm not building using compile_sire.sh. I was following the instructions in INSTALL_INTO_ANACONDA.rst - I think because I wanted to install into my own conda distribution...

Oh I see, yep no problem. Just seems to be a handful of unavailable packages now. At first glance some of these seem to be hard to get hold of...

Yes, agreed that it's probably a case of installing these manually. I'll see what I can do with system admin support, and let you know either way.

Hi @ptosco, thanks very much for your earlier work and new advice. We had actually already installed Qt5 on the HPC, so I was confused that PyQt was missing. But...

Hi @lohedges, still making progress thanks. We've managed to use gcc and g++ from existing modules on the HPC, and just trying to get netcdf4 built on the same system....

For the record, a couple of further checks/tests that we suggest doing are: * Perform MM optimisation at each grid point when comparing the MM with the QM scan. This...