Miscellaneous Articles¶
Below contains a collection of interesting topics related to molecular modelling, simulation and analysis, contributed by members of simulation communities over many years. Some of the contributors were the pioneers and originators of simulation techniques that lay the foundations for standardised implementations in many modern software packages.
This Section is mainly aimed at advanced or curious users who wish to know more about the techniques and methodologies of molecular and mesoscale simulations. You never know: you may find here some of the hidden knowledge that you would normally not find on the Internet or in journals!
You are welcome to make your contributions by sending your article (preferably in PDF) to Chin Yong.
- M. Mezei (July 2020) - Enhanced dial representation of angle evolution during molecular dynamics.
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PDF)
- J.L. Stinson, et. al. (December 2013) - Dynamical consequences of the application of a thermal noise constraint to the Langevin thermostat. (
PDF)
- W. Smith (22 March 2013) - The Euler Revolutions: Rotational Motion in the Laboratory Frame II.
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PDF)
- W. Smith (22 March 2013, an update from 24 February 2005) - Hail Euler and Farewell: Rotational Motion in the Laboratory Frame.
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- M. Mezei (26 March 2003) - Another ‘clever’ idea down the drain … #2. (
PDF) Discuss about Monte Carlo moves in molecular systems.
- W. Smith (13 November 2002) - Euler among the Pedestrians.
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PDF)
- W. Smith (13 November 2002) - The Pressure in Systems with Frozen Atoms.
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- M. Mezei (January 2000 - CCP5 Newsletter 47) - Finding of the smallest enclosing cube to improve molecular modeling.
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PDF)
- M. Mezei (January 2000 - CCP5 Newsletter 47) - Periodic boundary conditions: when is Eij not equal Eji?
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PDF)
- R. Kutteh (October 1998 - CCP5 Newsletter 46) - RATTLE Recipe For General Holonomic Constraints: Angle And Torsion Constraints.
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PDF)
- CCP5 Newsletter (1981-2000) - Scanned PDF copies of Newsletter, describe a variety of interesting simulation methodologies.