[gmx-users] Sigma and epsilon parameters for water and graphene atoms

[soumadwip ghosh]

Dear all,
             I have recently simulated the interaction between graphene and
nucleic acids under aqueous conditions. In one of the reviews of my paper,
I have been asked to detail the  interaction between graphene atoms and
water (standard Lorentz-Berthelot combination rules for epsilon and sigma).
Are they referring to the sigma and epsilon values in the ffnonbonded.itp
file? My carbon atomtype for graphene is CA and the water model is TIP3P
and I have used CHARMM 27 force field for MD simulations.I guess I need to
dig out the individual sigma and epsilon values for each atoms and then
calculate the combinations (such as sigma CO and epsilon CO). Am I guessing
it right? Any kind of help will be appreciated.

Thanks and Regards,
Soumadwip Ghosh
Senior Research Fellow
IITB
Mumbai
India