dombrowsky

Segmentation fault when attending Modeller.add_hydrogens() method in Python 3

8

Hi all, I am new to OpenMM and currently trying to run a small simulation. In order to do that, I wanted to create a System with the Amber14 ForceField...

QM Optimisation fails

3

Hi, I am currently trying to generate parameters for a molecule and it consistently fails in the optimization step because no conformer was found that could be optimized to GAU...

Verwaltungsdateninformationsplattform

3

Ich bin mir nicht sicher, wie relevant diese Seite für das Projekt ist, aber das Statistische Bundesamt baut gerade eine öffentliche Webseite mit allen amtlichen Registern. Dazu gehört eine sehr...

Hyperparameter Optimization with GraphStorm

3

I am currently developing a model to classify a large transaction graph and want to test different graph architectures. For this purpose I want perform hyperparameter optimization for the model...