Hi David, I read your JPCB paper (JPCB-110-4393) and it says that the geometric criteria with DA distance and DHA angle is employed. Therefore I'm a little confused which angle is indeed used to determine the Hbond, HDA or DHA?
Regards, Jian Zou David van der Spoel wrote: > Dear David, > ok. Now I understand HDA criterion. Can you give me a reference > where I can find the differences between HDA criteria and OHD criteria > and why one of them is preferable than the other? We implemented this in order to reproduce a number of publications. It is difficult to say that one is to be preferred over the other. If something an energy-based criterium could be preferred, however classical mechanics is not good enough to quantitatively describe the details of hydrogen bonding anyway. Some interesting refs are: @Article{Starr2000a, author = {F. W. Starr and J. K. Nielsen and H. Eugene Stanley}, title = {Hydrogen-bond dynamics for the extended simple point charge model of water}, journal = {Phys. Rev. E}, year = 2000, volume = 62, pages = {579-587} } @Article{Modig2003a, author = {K. Modig and B. G. Pfrommer and B. Halle}, title = {Temperature-dependent hydrogen bond geometry in liquid water}, journal = {Phys. Rev. Lett.}, year = 2003, volume = 90, pages = 075502 } @Article{Spoel2006b, author = {D. van der Spoel and P. J. van Maaren and P. Larsson and N. Timneanu}, title = {Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media}, journal = {J. Phys. Chem. B}, year = 2006, volume = 110, pages = {4393-4398} } _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php