[gmx-users] Error in energy group exclusion

Justin A. Lemkul jalemkul at vt.edu
Mon May 23 17:58:13 CEST 2011

bipin singh wrote:
> Hello users,
> I am getting the following warning during the grompp
> ---------------------------------------------------------------------------------
> WARNING 1 [file md.mdp]:
>   Can not exclude the lattice Coulomb energy between energy groups
> -----------------------------------------------------------------------------------
> I am providing the following energy groups and  energy exclusion group
> in my mdp file
> energygrps=Protein SOL
> energygrp_excl=Protein Protein SOL SOL
> Please suggest me, why I am getting the above error and how to get rid
> of this error.

Presumably you're using PME for long-range electrostatics.  The message you're 
getting is grompp trying to help you realize that with PME it is not possible to 
completely exclude all energetic terms, since the long-range mesh is always 
calculated.  Only short-range nonbonded interactions (LJ and Coulombic terms) 
are excluded in the mechanism above.



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


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