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. Author manuscript; available in PMC: 2022 Nov 14.
Published in final edited form as: J Phys Chem B. 2021 Oct 20;125(43):11927–11942. doi: 10.1021/acs.jpcb.1c07547

Table 2:

Prior Width Values for Each Parameter Type

parameter type prior width
bond length 0.05 nm
bond force constant 5 × 105 kJ mol−1 nm−2
bond angle 25 °
angle force constant 500 kJ mol−1 rad−2
dihedral phase π rad
dihedral amplitude 10 kJ mol−1