Why Runge kutta method is applied in MD Simulation (namely LAMMPS) and how can I apply 4th order RK method in LAMMPS?

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Energy minimization in LAMMPS using NVT ?

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Rdf of atoms from a COM or point in lammps or VMD?

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How to raise temperature in small increments during equilibration in LAMMPS?

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Should the Ice 1h crystalline structure be lost during equilibration process in LAMMPS?

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How can pressure commands be applied randomly in Lamps?

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Sun Tiedong

See https://lammps.sandia.gov/threads/msg05113.html

Probably some non-trivial coding is needed for RK4.

Yun-Peng Wang

MD simulations deal with time evolution. For a Hamiltonian with different parts and the parts are not commutative with other, you shall use specially designed algorithm to minimizing the error while keeping the time step not too small. The Verlet and velocity Verlet are such examples. They are also called Suzuki-Trotter decomposition.