core

Documentation

Overview

Package sim implements molecular dynamics simulation. The current implementation uses a Lennard Jones potential, but is generalizable to other potentials.

Package space implements utilities to do vector math with periodic boundary conditions.

Index

• func Displacement(a, b r3.Vector, L float64) r3.Vector
• func Distance(a, b r3.Vector, L float64) float64
• func InitPositionCubic(N int, L float64) []r3.Vector
• func InitPositionFCC(N int, L float64) []r3.Vector
• func InitVelocity(N int, T0 float64, M float64) []r3.Vector
• func InternalForce(i int, R []r3.Vector, L float64, c chan ForceReturn)
• func PairwiseLennardJonesForce(Ri, Rj r3.Vector, L float64) r3.Vector
• func PutInBox(r r3.Vector, L float64) r3.Vector
• type ForceReturn

Functions

func Displacement

func Displacement(a, b r3.Vector, L float64) r3.Vector

Displacement calculates the smallest vector pointing from a to b in a cell with periodic boundary conditions.

func Distance

func Distance(a, b r3.Vector, L float64) float64

Distance calculates the scalar distance between two points in a cell with periodic boundary conditions.

func InitPositionCubic

func InitPositionCubic(N int, L float64) []r3.Vector

InitPositionCubic initializes particle positions in a simple cubic configuration.

func InitPositionFCC

func InitPositionFCC(N int, L float64) []r3.Vector

InitPositionFCC initializes particle positions in a face-centered cubic configuration

func InitVelocity

func InitVelocity(N int, T0 float64, M float64) []r3.Vector

InitVelocity initializes particle velocities selected from a random distribution. Ensures that the net momentum of the system is zero and scales the average kinetic energy to match a given temperature.

func InternalForce

func InternalForce(i int, R []r3.Vector, L float64, c chan ForceReturn)

InternalForce calculates the total force vector on particle Ri due to the other particles in R due to a pairwise force.

func PairwiseLennardJonesForce

func PairwiseLennardJonesForce(Ri, Rj r3.Vector, L float64) r3.Vector

PairwiseLennardJonesForce calculates the force vector on particle Ri due to Rj using the Lennard Jones potential.

func PutInBox

func PutInBox(r r3.Vector, L float64) r3.Vector

PutInBox normalizes a vector to fit inside a cell with periodic boundary conditions.

Types

type ForceReturn

type ForceReturn struct {
	Index int
	F     r3.Vector
}

ForceReturn holds the index and force on a particle