New integrator for molecular dynamics simulations
β Scribed by Z.M. Khakimov
- Book ID
- 108314058
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 78 KB
- Volume
- 147
- Category
- Article
- ISSN
- 0010-4655
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Three new algorithms are described for imposing nonholonomic constraints in molecular dynamics (MD) simulations, with any additional holonomic constraints. These approaches address the drawbacks of the commonly used Gaussian approach, which requires analytical expressions of the constraint forces an
Scientific visualization is an important aspect of numerically intensive computing. While a vast amount of simulation algorithms exists, visualization systems are still a field of scientific interest (e.g. [1,). Molecular dynamics algorithms (and others, like dissipative particle dynamics) while us