Hello.
I am using a porous structure (MOF). I am interested in how guest
molecules inside the porous structure interact with each other and the
pores of the structure. As my structure represents a rigid crystalline
framework it is usually kept rigid/frozen and only non bonded
parameters (LJ and electrostatics) are taken into account for this
structure.
(I think) I read somewhere on the forum the energy group exclusions
should be applied for frozen atoms (also if I don?t do this I get some
v. large energies).
So I use the following in my .mdp file
; Selection of energy groups
energygrps = MOF
; ENERGY GROUP EXCLUSIONS
; Pairs of energy groups for which all non-bonded interactions are excluded
energygrp_excl = MOF MOF
However on running grompp I get the following warning:
WARNING 1 [file MCM_TDI.top, line 32874]:
Can not exclude the lattice Coulomb energy between energy groups
Why is this? My frozen structure has partial charges but is overall
charge neutral.
To get around this I have to use maxwarn -1. I am a bit wary of using
maxwarn. Can someone advise whether it is sensible to use maxwarn in
this case?
Thanks
Jenny
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