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6 COMPUTATIONAL IMPLEMENTATION In this chapter, technical details of the Monte Carlo and molecular dynamics simulations are presented. We describe the approach used to perform Monte Carlo simulation in terms of code developing. Programs to accomplish simulations were all written in the programming language FORTRAN 90 and they were then executed on some full-size servers like C3, Xenon, Plato and Socrates at University College London. Modified modules from the Dynamo library (Martin and Martin J.Field, 2000) and modified programs from Allan and Tildsley’s book (Allen and Tildsley, 1989) were used to support the code development. The NAG compiler was utilized to run the programs on these servers. 82PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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