These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
3 files

Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

revised on 28.09.2020 and posted on 29.09.2020 by Felippe Mariano Colombari, Asdrubal Lozada-Blanco, Kalil Bernardino, Weverson Gomes, André Farias de Moura
We present the program Themis - a computer implementation of a standard statistical mechanics framework to compute free energies, average energies and entropic contributions for association processes of two atom-based structures. The partition functions are computed analytically using a discrete grid in the phase space, whose size and degree of coarseness can be controlled to allow efficient calculations and to achieve the desired level of accuracy. With this strategy, applications ranging from molecular recognition, chiral discrimination, surface adsorption and even the interactions involving molecules in electronic excited states can be handled.


CAPES - financial support

CNPq - financial support

FAPESP (processes 2012/15147-4, 2013/07296-2 and 2017/12063-8) - financial support

MEC/PET - fellowship

LNCC/MCTI - HPC resources of the SDumont supercomputer

Cloud@UFSCar - computational resources


Email Address of Submitting Author


Brazilian Biorenewables National Laboratory - Brazilian Center for Research in Energy and Materials


Campinas, Brazil

ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare that there is no conflict of interest.

Version Notes

TOC image added