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. Author manuscript; available in PMC: 2023 Feb 19.
Published in final edited form as: J Comput Aided Mol Des. 2022 Aug 19;36(8):563–574. doi: 10.1007/s10822-022-00472-3

Table 3.

Values of Parameter for the Covalent Bond Grid Potential.

Parameter Value
r 1 0, 0.5, 1, 1.5 and 2
r 2 3, 3.5, 4, 4.5 and 5
E max −2.5, −5, −7.5 and − 10