𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations

✍ Scribed by Hans C Andersen

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
613 KB
Volume
52
Category
Article
ISSN
0021-9991

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Settle: An analytical version of the SHA
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
✍ Shuichi Miyamoto; Peter A. Kollman 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 890 KB

An analytical algorithm, called SETTLE, for resetting the positions and velocities to satisfy the holonomic constraints on the rigid water model is presented. This method is still based on the Cartesian coordinate system and can be used in place of SHAKE and RATTLE. We implemented this algorithm in

A new version of the program for the gen
A new version of the program for the generation of symmetry-adapted functions for molecular calculations
✍ Lubomír Skála 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 69 KB

## Title of version: SYMMET version 2 Nature of physical problem The group theory is used for the classification of the electron Catalogue number: ABRA states of molecules and the transformation of the matrix eigenvalue problem to a quasidiagonal form. If the p-basis on Program obtainable from: CP

A Method for Directly Fitting the Time D
A Method for Directly Fitting the Time Derivative of Sedimentation Velocity Data and an Alternative Algorithm for Calculating Sedimentation Coefficient Distribution Functions
✍ John S. Philo 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 190 KB

The time-derivative method for deriving the sedimentation coefficient distribution, g(s\*), from sedimentation velocity data that was developed by Walter Stafford has many advantages and is now widely used. By fitting Gaussian functions to the g(s\*) distribution both sedimentation and diffusion coe