[gmx-users] energygrp_excl and PME

jasmine lotus6150 at gmail.com
Fri Jul 9 06:16:07 CEST 2010

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

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
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