References

Software Used by the ATB

ATB uses a number of open source libraries that are also distributed in the Containerized Version of the ATB:

Library

Version

Reference

NumPy

>= 1.9.0

Harris, C.R., Millman, K.J., van der Walt, S.J. et al. Array programming with NumPy. Nature 585, 357–362 (2020). DOI: 0.1038/s41586-020-2649-2

The ATB strongly encourages the citations of the software used in the ATB.

ATB Publications

Description

Reference

ATB 1.0 Paper
Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE.

An Automated force field Topology Builder (ATB) and repository: version 1.0. J. Chem. Theory Comput., 2011, 7, 4026-4037. DOI:10.1021/ct200196m

ATB 3.0 Paper
Stroet M, Caron B, Visscher K, Geerke D, Malde AK, Mark AE.

Automated Topology Builder version 3.0: Prediction of solvation free enthalpies in water and hexane. J. Chem. Theory Comput. 2018, 14, 11, 5834-5845 DOI:10.1021/acs.jctc.8b00768