Centre of mass distance in ABF

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
I want to know whether the program automatically calculates the COM or I
have to give a different format.

Best regards


This archive was generated by hypermail 2.1.6 : Fri Dec 31 2021 - 23:17:10 CST