Hello,
I am modelling flat sheets of graphite consisting of fused aromatic rings (all carbon). Do you recommend any special forcefield for that ? I am thinking of using GAFF or CHARMm forcfields.
Thanks
Hi Zaid, I think it is better to use Tersoff type potential or MM3. Strong covalent sigma bond is there in between C-C in a plane and out of plane there exists a pi bond. Hence long range interaction and short range interaction for nearest neighbor both re to be incorporated.
I would suggest you to use bond-order potentials, like COMB3 or ReaxFF. If you prefer the cheap computing potentials then you may try Tersoff or Brenner potentials. You have to check their accuracy for your system by a direct comparison with first principles calculations.
Thank you sir for your guidance. Previously I used LAMMPS for MD simulation and also used QuantumWise for electronic calculation and hence suggested the potentials where the two potentials can be used. Also in some cases I got good results with 2nd generation Brenner potential with some modification in the cut-off region. However, in future I will go for COMB3 and ReaxFF for my system too.
Thank you guys, All I want to do is to dock small organic molecules on a graphite sheet and then calculate the binding energy using MMPBSA. Any suggestion for a software that can serve this purpose (MD and MMPBSA) ?? I have AMBER and NAMD
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