general amber force field. J Comput Chem 25
(9):1157–1174- Vanommeslaeghe K, Hatcher E, Acharya C,
Kundu S, Zhong S, Shim J, Darian E,
Guvench O, Lopes P, Vorobyov I, MacKerell
AD Jr (2010) CHARMM general force field: a
force field for drug-like molecules compatible
with the CHARMM all-atom additive
biological force fields. J Comput Chem 31
(4):671–690 - Vanommeslaeghe K, MacKerell AD Jr (2012)
Automation of the CHARMM general force
field (CGenFF) I: bond perception and atom
typing. J Chem Inf Model 52(12):3144–3154
33. Vanommeslaeghe K, Prabhu Raman E, MacK-
erell AD Jr (2012) Automation of the
CHARMM general force field (CGenFF) II:
assignment of bonded parameters and partial
atomic charges. J Chem Inf Model 52
(12):3155–3168
34. Maestro Release 2017-2: MacroModel, Schro ̈-
dinger, LLC, New York, NY, 2017
35. Mayne CG, Saam J, Schulten K, Tajkhorshid E,
Gumbart JC (2013) Rapid parameterization of
small molecules using the force field toolkit. J
Comput Chem 34:2757–2770
270 Jodi A. Hadden and Juan R. Perilla