Latest changes

Latest revision: 500
12/02/2019	Bug in FINAL.sh
11/22/2019	Maximum number of paths set to 50 (in bbfs.f90).
11/16/2019	Check of input structure in amk.sh. Fragmented molecules are no longer valid.
09/16/2019	pdfs are now also generated in FINAL_HL
07/09/2019	if name of working dir is too long, name--->wrkdir
06/30/2019	amk acronym replaces old tsscds acronym
04/18/2019	MIT license
04/17/2019	The label of the starting min in the kmc simulations is in tsdirll/KMC/starting_minimum
04/15/2019	A bug in get_energy_g09_MP2.sh was corrected
04/01/2019	threads=1 has been added to the input files in the examples folder. The use of this keyword is highly recommented to avoid multhreading in MOPAC calculations for much better performance
03/01/2019	A bug in the kmc.f90 source file was corrected

Return to AutoMeKin

1. 1. AutoMeKin

AutoMeKin (formerly known as tsscds) is a computer program that has been designed to discover reaction mechanisms and solve the kinetics in an automated fashion. AutoMeKin obtains transition state guess structures from trajectory simulations of the highly vibrationally excited species. From the obtained TS structures, minima and product fragments are determined following the intrinsic reaction coordinate. Finally, having determined the stationary points, the reaction network is constructed and the kinetics is solved. The program is interfaced with MOPAC2016 and Gaussian 09 (G09).

A computer program for finding reaction mechanisms and solving the kinetics.

1. 1. Authors

• George L. Barnes
• David R. Glowacki
• Sabine Kopec
• Emilio Martinez-Nunez
• Daniel Pelaez-Ruiz
• Aurelio Rodriguez
• Roberto Rodriguez-Fernandez
• Robin J. Shannon
• James J. P. Stewart
• Pablo G. Tahoces
• Saulo A. Vazquez

1. 1. LICENSE