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. Author manuscript; available in PMC: 2016 Aug 11.
Published in final edited form as: J Chem Theory Comput. 2015 Aug 11;11(8):3714–3728. doi: 10.1021/acs.jctc.5b00271

Table 1.

Optimized parameters for GB-neck2.

Parameter Value Parameter Value
SH 1.697 α N 0.686
SC 1.269 β N 0.463
SN 1.426 γ N 0.139
SO 0.184 α O 0.606
Sp 1.545 β O 0.463
α H 0.537 γ O 0.142
β H 0.363 α P 0.418
γ H 0.117 β P 0.290
α C 0.332 γ p 0.106
β C 0.197
γ C 0.093