[gmx-users] energygrp_excl and PME

[Mark Abraham]

On 9/07/2010 2:16 PM, jasmine wrote:
>
> Hi everyone;
>
> I am simulating a functionalized nanotube with (CH3) group .the 
> nanotube atoms are uncharged and rigid but the atoms of (CH3) group 
> are charged and flexible ,and are defined in the residue name of 
> [atom] section of topology file with (CNT)and (FUNC) , Respectively. I 
> have decided to freeze my CNT in all 3 directions. In fact , I have 
> flexible group anchored to a frozen surface of CNT . thus , I used 
> (energygrp_exl = CNT CNT , freezegrps = CNT , coulombtype = PME ) ,but 
> I get the following warning upon running grompp.
>
> Can not exclude the lattice coulomb energy between energy groups
>
> Please correct my .mdp file and add any requisite option in this p case.
>
> coulombtype = PME
>
> energygrps = CNT FUNC
>
> constraints = none
>
> energygrp_excl = CNT CNT
>
> freezegrps = CNT
>
> freezedim = Y Y Y
>
> Thank you 
PME and energy exclusions are mutually incompatible. That's intrinisic 
to how PME works.

Mark
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