Dear all, I would like to understand better the way g_rdf performs normalization. I have two unexpected results:
1) In a simple simulation of atomic ions in water in a cubic box, I get RDFs that clearly reach a constant value at large enough distances, but that value is somewhat lower than one. The simulation is NpT, could that be a problem for the normalization? 2) In a simulation in a dodecahedron, I get an unexpected decrease in the RDF at larger distances (for free ions in solution). Is there some know problem with normalization in triclinic cells? Is the RDF perhaps not truncated "soon" enough? If these should work better than they do for me, I will of course check my simulations again. I would just like to check first if this is to be expected. Thanks, Ondrej -- 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
