Patent ID: 7065477

Claim:
A generating device for generating an arrangement of a set of particles in a particle system simulation by a computer implemented method, comprising: a calculating unit to calculate an equilibrium arrangement of the set of particles in a space; and an outputting unit to output an obtained equilibrium arrangement as an initial arrangement used in a simulator to simulate states of molecules formed by the set of particles at various temperatures and pressures, wherein said calculating unit calculates the equilibrium arrangement by repeating a calculation of a value of a potential function, which represents an interaction of the particle system, and is described by positions of the set of particles in the space, while displacing each component of a positional vector of each of the particles in positive and negative directions by only a specified amount, and by comparing values of the potential function after positive and negative displacement with a value of the potential function before the displacement to obtain a new position of each of the particles, the obtained new position avoiding a generation of a pair of close particles which causes a high temperature in a neighborhood of the pair in the simulation by the simulator and leads to a failure of a numerical integration algorithm to solve a differential equation in the simulation.