[gmx-users] Re: how to turn off the interamolecular interaction
Mark.Abraham at anu.edu.au
Wed Nov 19 12:01:06 CET 2008
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
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