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 -- View this message in context: http://gromacs.5086.n6.nabble.com/H-D-A-angle-in-H-bond-tp5006072.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
