Dear users, I wish to ask a question regarding the maximum cut-off in the minimum image convention (MIC).
According to my understanding, MIC ensures that the separation between two particles i and j along each coordinate axes, namely, xi- xj, yi-yj, and zi-zj, is in the interval (-0.5L, 0.5L), where L is the box length (assumed the box to be cubic). This implies that distance rij can vary between 0 and 0.5L*sqrt(3). In order words the maximum separation should be less than half the diagonal: for example if i is located at (0,0,0) and j is located at the corner (0.49L, 0.49L, 0.49L). However, I read a couple of text books and online notes that claim that if r > 0.5L, then MIC is violated. Specifically, this means that 0.5L < rij < 0.5L*sqrt(3) violates MIC. I find this confusing. I have been grinding hard to understand this point but I just cannot figure it out. In short my claim is that in MIC, rij can be at most half the diagonal length whereas the textbook says that rij can be at most half the box length. If I am wrong, can someone explain the flaw in my argument? Thanks! -- 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
