Final project for the Computational Sciences Seminar
We use the real unit system in LAMMPS.
mass = grams/mole
distance = Angstroms
time = femtoseconds
energy = Kcal/mole
velocity = Angstroms/femtosecond
force = Kcal/mole-Angstrom
torque = Kcal/mole
temperature = Kelvin
pressure = atmospheres
dynamic viscosity = Poise
charge = multiple of electron charge (1.0 is a proton)
dipole = charge*Angstroms
electric field = volts/Angstrom
density = gram/cm^dim
So the involved physical constants are:
Set root level of this repository as terminal working directory, and then run:
python3 -m ewald_summation.benchmark.bm_MD
python3 -m ewald_summation.benchmark.bm_Harmonic