Hi all. I'm new at the list so i don't know if something similar has been discussed before. I tried to search in the archives, but i can't find something similar.
I have a doubt about g_hbond and fluor acceptors. As i can see in the code, no parsing of F atoms is done in search_acceptors function in gmx_hbond.c, so i added "|| ((*top->atoms.atomname[n])[0] == 'F') ||" between oxygen and nitrogen parsing. This results in an increase of the number of hbonds reported by the program but i dont know if this little change is enough or even correct. Someone can bring me light in this stuff? Thank you in advance. _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
