[gmx-users] mdrun error

Justin Lemkul jalemkul at vt.edu
Thu Aug 9 19:43:26 CEST 2012

On 8/9/12 1:40 PM, Shima Arasteh wrote:
> Dear gmx users,
> Would be this error (as you see here) a symptom of blowing up of a system? Or just .mdp options should be changed?
> Fatal error:
> 1 of the 16625 bonded interactions could not be calculated because some atoms involved moved further apart than the multi-body cut-off distance (0.817695 nm) or the two-body cut-off distance (1 nm), see option -rdd, for pairs and tabulated bonds also see option -ddcheck
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors

Any time something moves too far, it's a case of blowing up.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list