Qmd-plot: A graphical utility for rapid preliminary analysis of time series of fluctuating data, developed in the context of molecular dynamics simulations
✍ Scribed by Sam Kalat; Geoff Mann; Jan Hermans
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 219 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
Qmd‐plot is a utility to obtain rapid information about past or on‐going simulations, or real‐time data collections, in the form of graphs of recorded variables (x,y,…), as x–y plots or as a function of simulated or real time. Time series records in the data file must be named. Variable names and their locations in the data file are initially unknown to the program, but are identified in a first scan, in which header records are located on the basis of a predefined key (that can be changed interactively). The names of the time series are then presented in an interactive menu, from which the user can repeatedly specify a graph to be viewed. Qmd‐plot has been developed in the context of molecular dynamics simulations. We give examples of time series and x–y plots made from output of the sigma program. Qmd‐plot code is a Java application; source and class files can be obtained free from the authors. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 184–188, 2002