[gmx-users] H-D-A angle in H-bond

[mcapar]

Dear GROMACS users,

In gromacs, the default values of the geometrical criterion of H-bond are
0.35 nm and 30 deg for spc water molecules. The acceptor and donor atoms of
H-bond in my system are different than in the water system. Therefore I
think that I should use suitable D-A distance and H-D-A (alpha) angle for my
system in order to  calculate the number of H-bond. I obtained the D-A
distance and the A-H-D angle from Cambridge Structural Database (CSD) but I
couldn’t find the H-D-A  angle from CSD. 

I want to learn how I can obtain the H-D-A (alpha) angle.  If you can answer
me, I’ll be so glad.

Dr. M. Capar




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