Patent Document ID: 9727690
Application ID: 14417253
Patent Flag: 1

Claim One:
1. A computer-implemented method for simulating systems of atoms by means of molecular dynamics, which comprises the use of at least one numerical integrator for integrating equations of motion of the atoms, the computer-implemented method comprising: controlling a power of at least part of the atoms by carrying out a power control loop that calculates the power of at least part of the atoms to provide a calculated power, and wherein a timestep of the at least one numerical integrator is adaptively modified depending on the calculated power of the atoms, wherein if the calculated power is less than a lower threshold of a predefined stability power range, the timestep of the at least one numerical integrator is increased, and wherein if the calculated power is greater than an upper threshold of the predefined stability power range, the timestep of the integrator is reduced; maintaining the power of at least part of the atoms within the predefined stability power range within which the simulation of the systems is considered stable, and integrating the equations of motion of the atoms at the rate marked by the timestep the at least one numerical integrator in each instant of the simulation of the systems to maintain the simulation stability as a result of the power control loop.