Programs for the molecular dynamics simulation of liquids: I. Spherical molecules with short-ranged interactions

✍ Scribed by David Fincham

• Publisher: Elsevier Science
• Year: 1980
• Tongue: English
• Weight: 728 KB
• Volume: 21
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(80)90043-0

✦ Synopsis

Method of solution

University of Belfast, N. Ireland (see application form in this A system of a few hundred molecules is simulated. The equaissue) tions of motion are solved in a series of time steps, at each of which the force on each mole~ule, due to its interaction with Computer: CDC 7600;Installation: University of London the other molecules in the system, is found. Periodic boun-Computer Centre dary conditions are applied to make the system pseudoinfinite. When the system is in thermal equilibrium thermo-

Operating system: SCOPE 2.1.5 dynamic measurements are made by averaging over time. The radial distribution function can be found, and also the mean

Programming language used: FORTRAN IV square displacement of the molecules as a function of time.

Information such as coordinates, forces and velocities at suc-High speed storage required: 7380 words cessive timesteps may be saved for further analysis.

No. of bits in a word: 60

Restrictions on the complexityof the problem

The present program is suitab~eonly for a few hundred mole-

No. of magnetic tapes required: none cules with interactions described by central short-ranged pair potentials.

Other peripheralsused: lineprinter, cardreader, disk Typical running time No. of cards in combined program and test deck: 1126 The execution time on the CDC 7600 per timestep of the simulation is 0.037 s with 108 particles, and 0.209 s with Card punching code: CDC 256 particles. The complete test job, with compilation and execution for a total of 7000 timesteps, for 108 particles,