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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