mapp.dmd.atoms.ff_eam_setfl

atoms.ff_eam_setfl(setfl_file, r_crd, C, elems=None)

Tabulated EAM force field given by a single SetFL file

Assigns EAM force field to system

Parameters:

setfl_file : string

relative path to DYNAMO file with SetFL format

r_crd : double[nelems]

cutoff radius for mass exchange

C : double[nelems]

dimensionless factor for each element, see here

elems : string[nelems]

mapping elements

Returns:

None

Notes

This is tabulated form of Embedded Atom Method (EAM) potential

Examples

Cu

>>> from mapp import dmd
>>> sim=dmd.cfg(5,"configs/Cu-DMD.cfg")
>>> sim.ff_eam_setfl("potentials/Cu_mishin.eam.alloy")