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On a novel Monte Carlo scheme for simulating water and aqueous solutions

✍ Scribed by C. Pangali; M. Rao; B.J. Berne

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
551 KB
Volume
55
Category
Article
ISSN
0009-2614

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✦ Synopsis

The usual hfetropolis ltfonte Carlo afgorithm, when applied to highiy associated liquids iike ST-2 water is _Ehown to be very siow in establishing equilibrium, and often Ieads to bottlenecks in configuration space. A new Jfgorithm is presented in which the Monte Carfo moves are biased in the direction of the forces and torques acting on tbe individual molecule. Comparison with the hfetropoiis scheme shows that this new method is mush more rapidly convergent.

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