The most underlying equation of any Classical MD program is 2nd law of Newton F=ma=-del(U), U represents the potential . I have touched upon those topics in the early parts of my series. But the numerical integrator has to take care of the symplectic property and reversible nature of equations.
The most underlying equation of any Classical MD program is 2nd law of Newton F=ma=-del(U), U represents the potential . I have touched upon those topics in the early parts of my series. But the numerical integrator has to take care of the symplectic property and reversible nature of equations.