Ewald energy summation algorithm updated. The dipole term is not included. Use the standard math library erfc() function.
Add screening function with order 0-5 and their derivative to R (order from 0-2).
Initial commit for utility functions.
Initial commit for the data object.
Initial commit for the global variables and functions.
Add vxt/vyt/vzt, temp, step time and steps to the object.
Add two functions for giving uniform distributed random numbers.
Initial commit for reading the input file.
Initial commit for computing random-distributed initial velocities.
Give some references about the temp property.
The coordinates of previous step will be tracked.
Energies (total, potential, kinetic) will be kept.
The previous coordinates will not be kept. The energy terms will be kept.
Add two parameters, sigma and epsilon, for LJ potential computing.
Add box size and square of cutoff radius.
Initial commit for solving equation of motion with leap frog algorithm. The verlet algorithm has not been implemented.
Add cutoff energy. This term can be zero if Ecut is ignored.
Add virial.
Initial commit for calculating LJ potential and forces (not implemented yet). The virial calculation is not very clear!
Merge pull request #1 from Bismarrck/dev

Dev