This is a simple program I wrote for molecular dynamics simulations, intended solely for learning purposes. Now it supports calculations using the LJ potential, EAM potential and EAM/alloy potential. For specific input formats, you can refer to my 'incar' file.
Now I have updated the NVT ensemble and I inserted 2 methods to simulate the temperature. You can use "ber" or "bdp" to set the mode, ber refers to Berendsen thermostat and bdp refers to Bussi-Donadio-Parrinello thermostat.
TO DO: I'm implementing a thermostat and barostat algorithm to control pressure during the simulation.