Hello, I am trying to do equilibration for my system (solvent + solute). I am geting the following error. If I run solvent and solute molecules separately, its run well. For mixture I am getting following error. What this error means.
Fatal error: 1 of the 22334 bonded interactions could not be calculated because some atoms involved moved further apart than the multi-body cut-off distance (0.8 nm) or the two-body cut-off distance (1 nm), see option -rdd, for pairs and tabulated bonds also see option -ddcheck NIlesh -- 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
