A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.
about
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesMinimal distributed charges: Multipolar quality at the cost of point charge electrostatics.Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations
P2860
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.
description
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name
A supervised fitting approach ...... SIBFA polarizable force field.
@en
A supervised fitting approach ...... SIBFA polarizable force field.
@nl
type
label
A supervised fitting approach ...... SIBFA polarizable force field.
@en
A supervised fitting approach ...... SIBFA polarizable force field.
@nl
prefLabel
A supervised fitting approach ...... SIBFA polarizable force field.
@en
A supervised fitting approach ...... SIBFA polarizable force field.
@nl
P2093
P2860
P356
P1476
A supervised fitting approach ...... SIBFA polarizable force field
@en
P2093
Markus Meuwly
Mike Devereux
Nohad Gresh
P2860
P304
P356
10.1002/JCC.23661
P577
2014-08-01T00:00:00Z