Molecular Modeling and Simulations

Hartfree-Fock Method

Conformational Analysis	Vibrational Spectrum of Acetaldehyde	H-Bonding in Hydrogen Sulphide

1D Harmonic Oscillator - Constant Energy (NVE)

Trajectory in Phase Space	Probability of Accessible Microstates	Growth in Number of Accessible Microstates

1D Harmonic Oscillator - Constant Temperature (NVT)

Trajectory in Phase Space	Distribution of Momentum Squared	Time Evolution of Kinetic Energy

Lennard Jones System - Constant Energy (NVE)

Minimization of Lennard Jones Potential	NVE Simulation Trajectory	Total Energy during Simulation

Lennard Jones System - Monte Carlo Simulation and Simulated Annealing

Simulation at 300K	Simulation at 200K	Simulated Annealing (300K, 250, ..., 100)

Lennard Jones System - Constant Temperature and Pressure (NPT)

Minimization of Lennard Jones Potential	Pressure during Simulation	Kinetic Energy during Simulation

Simulation of Ice Crystal using SPC/E Water Model - Constant Temperature

Ice Crystal Supercell	Distribution of Momentum during Simulation	Kinetic Energy during Simulation