[gmx-users] mdrun : error

Nilesh Dhumal ndhumal at andrew.cmu.edu
Thu Aug 12 02:43:05 CEST 2010

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


More information about the gromacs.org_gmx-users mailing list