[gmx-users] Electric double layer, how to add charge
adnad at gmx.net
Wed Sep 16 22:45:33 CEST 2015
I want to simulate a graphene electric double layer (edl). So far i have
used the cnt tutorials and the tutorial for lysozyme in water.
All modification to the OPLSAA field parameter (atomname2type.n2t,
atomtypes.atp, ffbonded.itp, ffnonbonded.itp) which i have done were
with zero charge and i could already simulate a graphite layer in a box
filled with water and ions, similar to the lysozyme tutorial.
How and then to add a charge to the graphene layer, or if two graphene
layers are added, how to add opposite charges to them?
Or is there a more simple way to MD simulate an edl, in gromacs, altogether?
I would be very thankful for any help
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