Analysis scripts for the CHARMM GUI Drude Prepper Paper
molecular-dynamics
molecular-dynamics-simulation
drude
mdanalysis
forcefield
dipole-moment
charmm-gui
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Updated
Sep 16, 2021 - Rich Text Format
Analysis scripts for the CHARMM GUI Drude Prepper Paper
Steinmetz, A., Formanek, M. & Rafelski, J. Magnetic dipole moment in relativistic quantum mechanics. Eur. Phys. J. A 55, 40 (2019).
Steinmetz, A. Modern topics in relativistic spin dynamics and magnetism. PhD dissertation. University of Arizona, 2023.
Electromagnetic field analysis in Python
Predicting Amino Acids' Dipole Moment Value using SchNet
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