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

[xianghong qi]

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.
-Xianghong Qi

On Wed, Nov 19, 2008 at 3:54 AM, xianghong qi <xianghong001 at gmail.com>wrote:

> Thanks, Mark.
> -Xianghong Qi
>
>   On Wed, Nov 19, 2008 at 3:46 AM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
>
>> xianghong qi wrote:
>>
>>> Hi, Mark:
>>>  for these two cases
>>> energygrp_excl           = Methane1 Methane2
>>> and  energygrp_excl           = methane1 methane2
>>>  I got same error: methane1(or Methane1 ) is not energy group.
>>>
>>
>> OK, so now that it's a group, you need it to be an energy group - see
>> energygrps.
>>
>>
>> Mark
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>
>
>
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