Data for: "A new united atom force field for alkylamines"

Miguel Jorge (Owner)
Maria Cecilia Barrera (Creator)

Dataset

Description

This dataset contains all the necessary input files to run the Molecular Dynamics simulations presented in the article. It includes Gromacs input files for both bulk properties and solvation free energies using all force fields tested.

Date made available	28 Jul 2026
Publisher	University of Strathclyde

Contact

[email protected]

DOI
10.15129/d60d7a02-81a5-41dd-a12f-aeb0af215635

Access Dataset

PolCA_amines_input_files.tar.gz
File: application/x-gzip, 18.2 MB
Type: Dataset
Licence: CC BY 4.0
readme_amines.txt
File: text/plain, 721 KB
Type: Text
Licence: CC BY 4.0

http://www.gromacs.org

1 Article

A new united atom force field for alkylamines
Barrera, M. C., Gomes, J. R. B. & Jorge, M., 19 Aug 2026, In: Physical Chemistry Chemical Physics. 28, 32, p. 19680-19693 14 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File

Improving predictions of solvation free energies from non-polarisable models by applying polarisation corrections
Barrera, M. C. (Author), Jorge, M. (Supervisor) & Price, C. J. (Supervisor), 23 Aug 2021
Student thesis: Doctoral Thesis

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