Description
Tbtools is a set of commandline utilities for molecular modeling. The TB stands for Tersoff-Brenner, which is an empirical potential. Specifically, Tbtools uses the potential defined in:D. W. Brenner, O. A. Shenderova, J. A. Harrison, B. S. J. Stuart, B. Ni, and S. B. Sinnot, J. Phys.:Condens. Matter 14, 783 (2002).
Tbtools is primarily designed for quasistatic simulations in which the molecule of interest is relaxed at each timestep to its instantaneous equilibrium when acted upon by slowly-moving external objects. The molecule is equilibrated by minimizing the energy using the conjugate gradient method. The potential used by Tbtools is also suitable for molecular dynamics modeling, and the source code could easily be modified for molecular dynamics.
The Tbtools package includes utilities for generating color
visualizations of the simulation results, as animated gifs and in mpeg
format, as shown below.
(click image for video)
The Tbtools package was written by Stephen Jordan and completed in 2004. It is written in C and should readily compile under any flavor of Linux or Unix.
Download Source
tbtools.tar.gz - the source code of the Tbtools packageabcmol.tar.gz - the source code of abcmol, a modified version of RasMol suitable for visualizing Tbtools output
Additional Requirements
In addition to installing Abcmol, you must install Netpbm in order to create mpegs using Tbtools, and you must install Gifsicle and ImageMagick in order to create animated gifs using Tbtools.Documentation
Tbtools manual - describes technical implementation and how to useAbcmol manual - describes how to compile and enumerates differences from RasMol
Back to Stephen Jordan's homepage.