Hello Qinhong-- > > Does HBDA only work in a limited distance? I have this question because a > hydrogen bond pair defined in my HBDA table is always far away (>6A) from each > other, while it is not reported in violations. Other hydrogen bond pairs close > from each other are normally reported if violated. So I think maybe the > software > thinks there's no hydrogen bond at all when exceeding certain distance, and > thus > not using that HBDA term? >
The HBDA term is not a distance restraint. Rather, it enforces a geometrical relationship between the HN-O distance and the O-HN-N angle. A distance restraint is also required to keep the atoms close. Please see J. Am. Chem. Soc. 124, 10621-10626 (2002). best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
