[gmx-users] implementation of hydrogen-bonding calculation

qiao rui ruiqiao at glsn12.ews.uiuc.edu
Fri Dec 5 04:25:01 CET 2003

Dear All:

	In the Gromacs mannual, the criteria for hydrogen-bonding is
	1. donor-acceptor distance < 3.5 \AA and
	2. acceptor-donor-hydrogen angle < 60 degree

	however, in the implementation (g_hbond.c), it seems that
different criteria is used, namely:
	1. acceptor-hydrogen distance < 2.5 \AA and
	2. acceptor-hydrogen-donor angle < 60 degree.

	why is that? or am I missing something apparent?

	Thanks a lot.



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