I would like to modify the g_hbond code (or preferably, know how to implement g_hbond if it is already capable) to count the number of non-hydrogen bound water OH donors in a simulation. I define a non-hydrogen bound donor as one that does not meet the distance requirement, or one that may meet the distance requirement for a hydrogen bond, but does not meet the angle requirement.
An inferred value of non-hydrogen bound OH donors is not exact because there is not a rigorously defined maximum value for the number of hydrogen bonds per water, (e.g. a single OH donor may qualify as part of a hydrogen bond at two adjacent water's O-acceptor sites, making the maximum possible number of hydrogen bonds for the water of this particular OH donor greater than 4). Is there a way to implement g_hbond to do this? If not, any specific information on what to consider, and how to modify the g_hbond source code to count non-hydrogen bound water OH donors is greatly appreciated. Robin -- Robin C. Underwood Chemistry Department 560 Oval Drive West Lafayette, IN 47907 -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
