Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations

✍ Scribed by Berweger, Christian D.; van Gunsteren, Wilfred F.; M�ller-Plathe, Florian

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 187 KB
• Volume: 18
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199709)18:12<1484::aid-jcc6>3.0.co;2-f

✦ Synopsis

A method is presented to interpolate the potential energy function for a part of a system consisting of a few degrees of freedom, such as a molecule Ž . in solution. The method is based on a modified finite element FE interpolation scheme. The aim is to save computer time when expensive methods such as quantum-chemical calculations are used to determine the potential energy function. The expensive calculations are only carried out if the molecule explores new unknown regions of the conformation space. If the molecule resides in regions previously explored, a cheap interpolation is performed instead of an expensive calculation, using known neighboring points. We report the interpolation techniques for the energies and the forces of the molecule, the handling of the FE mesh, and an application to a simple test example in Ž . molecular dynamics MD simulations. Good performance of the method was Ž obtained especially for MD simulations with a preceding Monte Carlo mesh . generation without losing accuracy.