Hi, I am a little embarrassed to ask this, especially because there are many posts related to the term "inconsistent shift." Unfortunately, I still cannot seem to find the answer to my question.
What is an inconsistent shift? Is it related to constraints or restraints? Or is it more related to the coordinates of the atoms? My system is an infinite graphene sheet. I am using periodic_molecules = yes, so that the slower periodic boundary condition algorithm is used. In my .itp file for graphene, I specify bonds that do cross the boundaries of the box (atoms on the left side are bonded to atoms on the right side; atoms on the top are bonded to atoms on the bottom). And similarly for the angles and dihedrals: in my .itp file, I specify angles and dihedrals that cross the boundaries of the box. grompp and mdrun run with no error or warning messages. But when I run analysis tools like g_traj, g_spatial, g_potential, and g_rdf, I get error messages: "There were 130 inconsistent shifts. Check your topology" My question is, could these inconsistent shifts cause errors and inaccuracies in my analyses? The consensus on old mailing posts seems to be "maybe" -- depending on the analysis, inconsistent shifts could cause inaccuracies. But, my question is, is there anything that I can do to debug these inconsistent shifts, or to conceptualize ahead of time whether the accuracy of my analyses are likely to be adversely affected? I have checked my .itp file for graphene, and my assignment of the bonds, angles, and dihedrals look correct (_assuming_ that it is legal to specify bonds, angles, dihedrals, constraints, etc. which cross periodic boundaries, like a bond between an atom on the left side of the box and an atom on the right side of the box, since the molecule is periodic/infinite). Is there anything else in particular that I can look for to try and diagnose the problem? Thank you kindly! Andrew DeYoung Carnegie Mellon University -- 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