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

[xianghong qi]

Hi, Mark,

Which method can work with exclusion? Could you give me some hints for that?
Thanks again.
-Xianghong Qi

On Wed, Nov 19, 2008 at 10:41 AM, xianghong qi <xianghong001 at gmail.com>wrote:

> 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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>
>
>
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