✦ LIBER ✦

Optimizing efficiency of perturbative Monte Carlo method

✍ Scribed by Evans, Tom J.; Truong, Thanh N.

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 289 KB
Volume: 19
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(19981115)19:14<1632::aid-jcc9>3.0.co;2-k

No coin nor oath required. For personal study only.

✦ Synopsis

We introduce error weighting functions into the perturbative Monte Carlo method for use with a hybrid ab initio quantum Ž . mechanicsrmolecular mechanics QMrMM potential. The perturbative Monte Carlo approach introduced earlier provides a means to reduce the number of full SCF calculations in simulations using a QMrMM potential by evoking perturbation theory to calculate energy changes due to displacements of an MM molecule. The use of weighting functions, introduced here, allows an optimal number of MM molecule displacements to occur between the performance of the full self-consistent field calculations. This will allow the ab initio QMrMM approach to be applied to systems that require more accurate treatment of the QM andror MM regions.

📜 SIMILAR VOLUMES

Optimization Algorithms in Physics || Mo

Optimization Algorithms in Physics || Monte Carlo Methods

✍ Hartmann, Alexander H.; Rieger, Heiko 📂 Article 📅 2001 🏛 Wiley-VCH Verlag GmbH & Co. KGaA ⚖ 1003 KB

Scalar and Parallel Optimized Implementa

Scalar and Parallel Optimized Implementation of the Direct Simulation Monte Carlo Method

✍ Stefan Dietrich; Iain D. Boyd 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 500 KB

collisions of particles with a solid surface; (3) determine the cell location of each particle; (4) on a statistical basis, This paper describes a new concept for the implementation of the direct simulation Monte Carlo (DSMC) method. It uses a localized compute collisions between particles occupying

Strategies for Efficient Particle Resolu

Strategies for Efficient Particle Resolution in the Direct Simulation Monte Carlo Method

✍ Keith C. Kannenberg; Iain D. Boyd 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 212 KB

The accuracy and computational cost of a direct simulation Monte Carlo simulation are directly related to the number of particles per cell. Optimal computational efficiency is achieved when the minimum number of particles needed for accurate resolution is used in each cell. Particle count is shown t

Efficient combination of Wang–Landau and

Efficient combination of Wang–Landau and transition matrix Monte Carlo methods for protein simulations

✍ Ruben G. Ghulghazaryan; Shura Hayryan; Chin-Kun Hu 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 493 KB

## Abstract An efficient combination of the Wang‐Landau and transition matrix Monte Carlo methods for protein and peptide simulations is described. At the initial stage of simulation the algorithm behaves like the Wang‐Landau algorithm, allowing to sample the entire interval of energies, and at the

Effect of collision-partner selection sc

Effect of collision-partner selection schemes on the accuracy and efficiency of the direct simulation Monte Carlo method

✍ M. A. Gallis; J. R. Torczynski 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 418 KB

Alignment of molecules by the Monte Carl

Alignment of molecules by the Monte Carlo optimization of molecular similarity indices

✍ Parretti, Martin F.; Kroemer, Romano T.; Rothman, Jeffrey H.; Richards, W. Graha 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 261 KB 👁 1 views

3D-QSAR uses statistical techniques to correlate calculated structural properties with target properties like biological activity. The comparison of calculated structural properties is dependent upon the relative orientations of molecules in a given data set. Typically molecules are aligned by perfo