[gmx-users] Re: how to turn off the interamolecular interaction

[Mark Abraham]

xianghong qi wrote:
> Hi, Mark:
> I put the energygrps = Methane1 Methane2 into mdp file.
> grompp  gives one warning:
>  
> WARNING 1 [file conf.top, line 47]:
>   Can not exclude the lattice Coulomb energy between energy groups
>  
> then grompp terminated. 
> Could you give me a hint about his problem?  Thanks.

You are using an Ewald method for your electrostatic model (which 
incorporates this so-called lattice sum) and that doesn't work with 
exclusions.

Mark