Predicting Hydrophobic Solvation by Molecular Simulation: 1. Testing United-atom Alkane Models

Dataset

Description

This archive contains all input files needed to run the molecular dynamics simulations for solvation free energy calculations using GROMACS. These include the topologies ("system.top"), initial configurations ("conf_*.gro"), input control files ("prod*.mdp") and run scripts ("run*.sh). It also contains a Perl script used to analyse the output data from GROMACS ("run_analysis.pl"), producing a Hamiltonian gradient profile suitable for numerical integration.
The data is organised first by molecular model, then by solute/solvent pair, according to Table S7 of the corresponding paper. The data has never been made public before.
Date made available1 Nov 2016
PublisherUniversity of Strathclyde
Date of data production2013 - 2016

Research Output

Predicting hydrophobic solvation by molecular simulation: 1. testing united-atom alkane models

Jorge, M., Garrido, N. M., Simões, C. J. V., Silva, C. G. & Brito, R. M. M., 5 Mar 2017, In : Journal of Computational Chemistry . 38, 6, p. 346–358 13 p.

Research output: Contribution to journalArticle

Open Access
File
  • 5 Citations (Scopus)
    21 Downloads (Pure)

    Cite this

    Jorge, M. (Creator) (1 Nov 2016). Predicting Hydrophobic Solvation by Molecular Simulation: 1. Testing United-atom Alkane Models. University of Strathclyde. Alkanes1(.zip), README(.txt). 10.15129/4686b937-4e2c-4b02-ae2b-5ac45ade10d6