[gmx-users] Re: how to turn off the interamolecular interaction
xianghong001 at gmail.com
Wed Nov 19 10:10:22 CET 2008
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.
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
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