[gmx-users] energygrp_excl and PME
Mark.Abraham at anu.edu.au
Sun Jul 11 13:02:23 CEST 2010
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.
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