[gmx-users] implementation of hydrogen-bonding calculation
ruiqiao at glsn12.ews.uiuc.edu
Fri Dec 5 04:25:01 CET 2003
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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