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
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