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

xianghong qi xianghong001 at gmail.com
Wed Nov 19 16:41:52 CET 2008

Thanks so much for your nice explaination, Mark.
-Xianghong Qi

On Wed, Nov 19, 2008 at 6:01 AM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> 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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