Molekylvisualisering i Jupyter Notebook

Bruk av Py3Dmol og Nglview til å visualisere og simulere molekyler i interaktive Jupyter Notebooks.

[@TajminStudio]

amazing stuff, looking forward to your videos

[@ahsanzaman1153]

Great to see such an amazing package! Is there anyway to performance MD Simulation in Jupyter environment?

[@haraldsrudundervisning]

Hi! You can do an MD analysis, for instance find mean energies, RMSD, angles and so forth. But you cannot do the real MD run/simulation. But you can run an MD simulation in professional (free) software (for instance Gromacs) from Python. I can make a tutorial on this, if you like.

[@ahsanzaman1153]

@@haraldsrudundervisning of course! will be waiting for your video