Basic MD algorithm
Basic MD algorithm#
(Basic Molecular Dynamics Algorithm)
Define variables, etc. for the calculations
Read in the parameters for simulations (time step, the number of time steps, temperature, etc.)
Initialize the system (read data or generate): Initial values for \(\vec{r}_i\) and \(\vec{v}_i\)
Time loop: Loop over the total number of time steps.
compute forces
Integrate the equations of motion using a numerical algorithm
Save data at a predefined interval or/and compute qunatities
Stop.