Pilgrim Home Page
Apr. 11, 2019
Pilgrim 1.0: A thermal rate constant calculator and a chemical kinetics simulator
David Ferro-Costas [a], Donald G. Truhlar [b], Antonio Fernandez Ramos [a]
[a] Universidade de Santiago de Compostela, Santiago, Spain
[b]University of Minnesota, Minneapolis, Minnesota 55455, USA
Currently available version at this site: version 1.0
Date of this version: April 9, 2019
Date of Pilgrim manual update: April 9, 2019
Pilgrim 1.0 description:
Pilgrim is a program for direct dynamics calculations of thermal rate constants of chemical reactions and simulations of chemical kinetics mechanisms. For reaction processes with many elementary steps, each of the steps can be calculated using conventional transition state theory (TST) or variational transition state theory (VTST), in particular canonical variation theory (CVT) with the small-curvature tunneling approximation (SCT), which involves the calculation of minimum-energy paths (MEPs).
The above methodologies are available for reactions involving a single structure and for reactions involving flexible molecules with multiple conformations of the reactants and/or transition states. In particular, for systems with many conformers the program can evaluate each of the elementary reactions by multi-path canonical variational transition state theory (MP-CVT) or multi-structural VTST (MS-VTST). Torsional anharmonicity can be also incorporated through the MSTor and Q2DTor programs.
Pilgrim can also performs dual-level calculations automatically. For this option, the first step is a low-level calculation, and the second step involves higher-level single-point energy calculations of the reactants, transition state, points along the MEP, and products. The low-level calculations are corrected with the high-level single point energies using the interpolated single-point energies (ISPE) algorithm.
When all the rate constants of the chemical processes of interest are known, by means of their calculation using Pilgrim or by using an analytical rate constant expression, Pilgrim can simulate a complex reaction process using kinetic Monte Carlo (KMC). This algorithm performs a kinetics simulation, monitors the evolution of each chemical species with time, and provides the chemical yields.
Pilgrim manual: click here
D. Ferro-Costas, D. G. Truhlar, A. Fernández-Ramos, Pilgrim-version 1.0; University of Minneapolis, Minnesota, MN, USA and Universidade de Santiago de Compostela, Santiago, Spain; 2019.
https://comp.chem.umn.edu/pilgrim and https://github.com/daferro/Pilgrim
Pilgrim is distributed under the following license:
Copyright (c) 2019, David Ferro Costas (email@example.com) and Antonio Fernandez Ramos (firstname.lastname@example.org)
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
The software is provided "as is", without warranty of any kind, express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and noninfringement. In no event shall the authors or copyright holders be liable for any claim, damages, or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the software or the use or other dealings in the software.
To obtain Pilgrim:
The Pilgrim package is available for downloading in either of two ways:
No signature or password is required to download Pilgrim at the present site, but downloading Pilgrim from this site constitutes agreement with the above license.
Links to other pages of interest:
This document last modified
Updated by: Software Manager