Hi, I'm simulating a box with water and Li+ and Cl- ions and I'm trying to calculate the hydrogen bonds formed by the Cl- anion and the water molecules using the gmx hbond. The command I was using was:
gmx hbond -f .xtc -s .tpr -n .ndx -num -r 0.41 (O-Cl distance taken from Laage & Hynes, PNAS, 104, 11167-11172, 2007)
And the program gets back to me whenever there are no hydrogen bonds, I believe it's because the hbond only sees O and N atoms as acceptors. So I started adding the -contact flag that do not look for hydrogen bonds, but merely for contacts within the cut-off distance, and I use the command:
gmx hbond -f .xtc -s .tpr -n .ndx -num -r2 0.41 -r 0.3 -contact
however the contact values are higher than what I expected and I believe I cannot consider the contacts as hydrogen bonds. I'm not sure what to do and would like to know if anyone has any suggestions.