Simon Lichtinger

HREX with plumed 2.7.2 + gromacs 2020/2021, stalls at random checkpoint writing

3

Dear plumed dev team, While trying to run REST2 via hrex, I'm having the following issue. At a random point (anything between 300ps to 3ns I have observed) into the...

Failure report - terrible fits for some small molecules with two opposite formal charges

6

Dear bespoke fits devs, ### The setup Installed as in previous issue reports, eg. #187 Bespoke executor was run with ``` BEFLOW_OPTIMIZER_KEEP_FILES=True openff-bespoke executor launch --n-fragmenter-workers 2 --n-optimizer-workers 12 --n-qc-compute-workers...

Quantum caclulations crash with 'unknown error'

6

Dear bespoke fit devs, ### Setup and how to reproduce Ubuntu 18.04 LTS Installation was the working consensus out of #183 , where psi4 version 1.6 was installed from the...