Eva Notari

Hi, just doublechecking - what are the units of k0, req, phi_k, epsilon and sigma in prior_force_field.yaml?

Error with linear angle during QC generation within a torsion drive

2

Hi, I am trying to get bespoke torsions for the molecule ```CNC(=O)[C@H](CCC\C=C/CCC[C@H](NC(C)=O)C(=O)NC)NC(C)=O```. However, the QC generation step exits with the following message: ``` 3. running the fitting pipeline [✓] fragmentation...

Hi, I am looking into assessing the quality of fit of the calculated ESP to the QM ESP. Is there a way to obtain the calculated ESP (eq. 1 in...