Predicting Hydrophobic Solvation by Molecular Simulation: 1. Testing United-atom Alkane Models
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https://pure.strath.ac.uk/portal/en/datasets/predicting-hydrophobic-solvation-by-molecular-simulation-1-testing-unitedatom-alkane-models(4686b937-4e2c-4b02-ae2b-5ac45ade10d6).html
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资源简介：
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.
提供机构：
University of Strathclyde
创建时间：
2016-11-01
