[gmx-users] Re: how to turn off the interamolecular interaction
xianghong001 at gmail.com
Wed Nov 19 17:24:43 CET 2008
Which method can work with exclusion? Could you give me some hints for that?
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?
>> 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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