GISMOS: Graphics and Interactive Steering of MOlecular Simulations
A modular software package for computational steering and visualization of molecular simulations is presented. The package, GISMOS, builds on instrumentation of existing Fortran programs to accomplish data extraction for visualization as well as run time input of control parameters for steering. A set of template files for instrumentation is provided to minimize the effort required by programmers to attach GISMOS to existing codes. Standard libraries and procedures for user interfaces, graphics production, and inter-process communication are used to ensure flexibility and portability of the package. The interactive steering environment contains a GUI for static and dynamic properties of the simulation as well as tools for 2D and 3D visualization. A Monte Carlo simulation code has been used as a case study. The implementation clearly shows the potential value of GISMOS in research and education. In addition, GISMOS has proven to be a powerful tool for debugging purposes.
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