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tsscds-2018

The tsscds-2018 program package has been designed to discover reaction mechanisms and solve the kinetics in an automated fashion, using chemical dynamics simulations. The basic idea behind this program is to obtain transition state (TS) guess structures from trajectory simulations performed at very high energies or temperatures. From the obtained TS structures, minima and product fragments are determined following the intrinsic reaction coordinate (IRC). Then, with all the stationary points, the reaction network is constructed. Finally, the kinetics is solved using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but work is in progress to incorporate more electronic structure programs.
Users are encouraged to read the following references before using the tsscds2018 package.


The present version has been tested on CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS. If you find a bug, please report it to the main developer emilio.nunez@usc.es. Comments and suggestions are also welcome. 

Download the source

Download tutorial

 

GAFit

In collaboration with our colleague Jorge Marques at the Universidade de Coimbra (Portugal), we have developed this software package, which is based on a genetic algorithm and fits analytic functions to a given set of data points. The code, called GAFit, was also interfaced with the CHARMM and MOPAC programs in order to facilitate force field parameterizations and fittings of specific reaction parameters (SRP) for semiempirical Hamiltonians. The present tool may be applied to a wide range of fitting problems, though it has been especially designed to significantly reduce the hard work involved in the development of potential energy surfaces for complex systems. For this purpose, it has been equipped with several programs to help the user in the preparation of the input files. 

Download the source

Download User Guide