SIMLYS — a software package for trajectory analysis of molecular dynamics simulations

Published: 1 January 1991| Version 1 | DOI: 10.17632/mj9yyy95jv.1
Contributors:
Peter Krüger,
Mathias Lüke,
Angelika Szameit

Description

Abstract SIMLYS is a tool to aid in the analysis of molecular dynamics, Monte Carlo and other simulations. Its purpose is twofold: it is a system performing the actual analysis and it serves as a shell to integrate new analysis functions. SIMLYS allows one to analyse the results from various simulations, as for example from proteins or polymers, by using the trajectories. The program is separated into modules performing the input/output, building the interface to the user, preparing the coordinates an... Title of program: SIMLYS Catalogue Id: ABZD_v1_0 Nature of problem The trajectories of molecular dynamics simulations are generally saved in form of atomic coordinates. Using the coordinates and velocities static and dynamic quantities can be calculated, as for example positional differences, fluctuations or a time series of angle movements. Versions of this program held in the CPC repository in Mendeley Data ABZD_v1_0; SIMLYS; 10.1016/0010-4655(91)90108-W ABZD_v2_0; SIMLYS 2.0; 10.1016/0010-4655(92)90153-P This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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