Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems”

Frédéric Célerse (1, 2) , Louis Lagardère (1, 3) , Etienne Derat (2) , Jean-Philip Piquemal (1, 4, 5)

1 LCT - Laboratoire de chimie théorique
2 IPCM - Institut Parisien de Chimie Moléculaire
3 IP2CT - Institut Parisien de Chimie Physique et Théorique
4 IUF - Institut universitaire de France
5 Biomedical Engineering [Austin]

Erratum to : J. Chem. Theory. Comput., 2019, 15, 3694-3709 (DOI: 10.1021/acs.jctc.9b00199)

Mots clés: Steered molecular dynamics; Umbrella sampling; AMOEBA polarizable force field; molecular dynamics; polarizable force fields; enhanced sampling; sampling methods

Domaines: Chimie théorique et/ou physique

Frédéric Célerse, Louis Lagardère, Etienne Derat, Jean-Philip Piquemal. Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems”. Journal of Chemical Theory and Computation, 2021, 17 (5), pp.3235-3236. ⟨10.1021/acs.jctc.1c00405⟩. ⟨hal-03210774⟩