Eva Notari

icon company University of Edinburgh icon location Computational Chemistry PhD Candidate

Results 2 comments of Eva Notari

Warning message from GBn2 implicit solvation

I have also encountered the same issue (OpenMM v. 7.6, using Amber format files, the ff99SB force field and the GBn2 implicit solvation model with the mbondi3 radii). I am...

Error with linear angle during QC generation within a torsion drive

Hi, thank you very much for the reply. Unfortunately I can't skip this particular structure as it's one of the few I would like to optimise. I will probably have...