[gmx-users] Error in energy group exclusion

[bipin singh]

Thanks for your reply,
I have already done with the final simulation, and now if I have to
change the method for electrostatic calculation(instead of PME)
for energy group exclusion, then will it make sense i.e. how
consistent it would be with my simulation results(with PME).
Please suggest......

On Mon, May 23, 2011 at 21:28, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
>
> bipin singh wrote:
>>
>> Hello users,
>> I am getting the following warning during the grompp
>>
>> ---------------------------------------------------------------------------------
>> WARNING 1 [file md.mdp]:
>>  Can not exclude the lattice Coulomb energy between energy groups
>>
>> -----------------------------------------------------------------------------------
>>
>> I am providing the following energy groups and  energy exclusion group
>> in my mdp file
>> energygrps=Protein SOL
>> energygrp_excl=Protein Protein SOL SOL
>>
>> Please suggest me, why I am getting the above error and how to get rid
>> of this error.
>>
>
> Presumably you're using PME for long-range electrostatics.  The message
> you're getting is grompp trying to help you realize that with PME it is not
> possible to completely exclude all energetic terms, since the long-range
> mesh is always calculated.  Only short-range nonbonded interactions (LJ and
> Coulombic terms) are excluded in the mechanism above.
>
> -Justin
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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-- 
-----------------------
Regards,
Bipin Singh