/reaxff/1e-6 run_1

Title:	/reaxff/1e-6 run_1
Browse item:	https://iochembd.chem.ku.dk:443/browse/handle/100/230
Program:	LAMMPS 28 Mar 2023 - Development
Author:	Bro-Jørgensen, William
Calculation type:	Molecular Dynamics ()

SETTINGS

Parameter	Value
units	metal
boundary	p p s
pair_style	reaxff ../control.reax_c.tatb
	ReaxFF potential
pair_coeff	* * ../ffield.reax.2013_ausch Au
timestep	0.005 ps

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 28.849956672411142
b = 24.984795376388416
c = 35.333836474405096
α = 90.0
β = 90.0
γ = 90.0

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Molecular dynamics

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