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Torsional parametrization remains one of the most persistent challenges and weaknesses of modern force fields, particularly for dihedrals whose asymmetry and multimodality evade traditional Fourier or...
pubs.acs.org
Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force Fields
Siewert-Jan Marrink
