From: Aashish Bhatt (aashish.ph16221_at_inst.ac.in)
Date: Sat Dec 12 2020 - 02:15:46 CST
Dear Sir
I have a system with cyclodextrin and peptide. I want to study the
formation of the inclusion complex via the adaptive biasing force method.
As discussed in the following paper.
DOI: 10.1039/c7cp02292a
I took the group 1 colvar glycosidic bond oxygen atoms and in another group
2 selection of heavy atoms of the N terminal or C-terminal amino acid
residue.
I want to know whether the program automatically calculates the COM or I
have to give a different format.
Best regards
Aashish
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