Hi,
we have a .xtc and .tpr file. We were interested in the average number of H-bonds in the last 10ns of a 60ns long trajectory. We analyzed the jobs as g_hbond -f traj1_0-60ns.xtc -s topol.tpr -b 50000 -num hbond.xvg. We are displaced by having a different number depending on the g_hbond release. Release 4.5.4 : Average number of hbonds per timeframe 163.620 out of 118112 possible Release 4.5.5 : Average number of hbonds per timeframe 168.168 out of 118112 possible Looking at the hbond.xvg file, the number of H-bonds in each frame are clearly different between the two releases. How is this possible ? We checked single versus double precision g_hbonds, same behavior. We checked that the initial part of the output, i.e. all the various g_hbond defaults, they are the same. We tested different computers and compilations, same behavior. The topology and the md run were done with release 4.5.4 if this could be a relevant information. Thanks, Luigi -- 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
