Potential to describe the intralayer elastic interactions and the interlayer van der Waals interactions?

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How to calculate the RMSD values for a MD simulation using MOE?

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fatal error

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fatal error

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fatal error

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fatal error

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Victor Christianto

Dear Victor:

you wrote: 'I'm currently working on systems based on graphene and graphite...'

Allow me to recommend you to read some papers by George Shpenkov on graphene, he did not use DFT, and it seems his method is very novel in this field.

Check his page in RG, or visit http://shpenkov.janmax.com

best wishes

Vic

Qi Li

There is a list of vdW xc's in the market and the calculations are not expensive at all compared to plain DFT.

Here is an example for vdW methods in VASP. https://cms.mpi.univie.ac.at/vasp/vasp/IVDW_approximate_vdW_correction_methods.html

Peter Klaver

If you want to avoid DFT, you could try the AIREBO empirical potential by Stuart et al, "A reactive potential for hydrocarbons with intermolecular interactions", Journal of Chemical Physics 112 (2000) p6472-6486