REAX potential

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1

Hi,

Is REAX potential suitable for investigating mechanical and thermal properties of hydrocarbons and graphene? Thanks in advance.

Best,

2

Hi,

Is REAX potential suitable for investigating mechanical and thermal
properties of hydrocarbons and graphene? Thanks in advance.

yes and no. it depends on what level of accuracy you expect and
whether there is a suitable parameterization. neither is a lammps
problem. you'll have to search the available parameterizations, check
out the corresponding published literature and make tests.

axel.