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. Author manuscript; available in PMC: 2021 Jan 5.
Published in final edited form as: J Comput Chem. 2019 Oct 17;41(1):56–68. doi: 10.1002/jcc.26078

Figure 6:

Figure 6:

Example of two vectors for the simple restraint potential. One is defined between a mean position of C5 atoms ( green ) and that of C3 atoms ( purple ) for each sugar molecule in β-cyclodextrin (a). Another is defined between two separated atoms ( green and purple ) in Ethyl p-tolylacetate (b).