Dear all, I have a problem with the option -hx of g_hbond in the 3.3.99_development_20060306 version of GROMACS. Indeed I have a 75-residue long helicoidal protein, and I expected to obtain between 40 and 50 hbonds between residues n,n+4. But g_hbond gave me about 10 (n,n+4) hbonds, whereas more than 40 (n,n>6) hbonds were found, which is abnormally high.
I have modified gmx_hbond.c at line 1922, by changing : resdist=abs(top.atoms.atom[id].resnr-top.atoms.atom[ia].resnr); by : resdist=abs(top.atoms.atom[i].resnr-top.atoms.atom[j].resnr); It seems to me that id and ia refer to donor and acceptor indexes, and not to the main index required by top.atoms.atom.` With this modification I obtain more sensible results. As I'm not a specialist in C, I may be wrong. So I would like to know if my modification makes any sense. Thanks in advance, Marie-Pierre. _______________________________________________ gmx-users mailing list [email protected] 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
