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    • LAMMPS Simulation Data of Alchemical Processes

    Metadata Updated: March 14, 2025

    This data includes a four alchemical processes with data files generated with the python package: generate_alchemical_lammps (DOI from MIDAS) and the resulting output to be used for the calculation of free energies using Multi-state Bennett Acceptance Ratio (MBAR), BAR, or Thermodynamic Integration (TI). These input files are only applicable for LAMMPS versions after April 2024. The four cases can be separated into two systems, benzene solvated in water, and a Lennard-Jones (LJ) dimer in solvent. These four cases are:1) benzene 1: In the NPT ensemble, scale the charges of benzene atoms from full values to zero over six steps.2) benzene 2: In the NPT ensemble, scale the van der Waals potential between benzene and water from full values to zero over sixteen steps.3) benzene 3: In the NVT ensemble with benzene in vacuum, scale the charges of benzene's atoms from zero to full values over six steps.4) lj_dimer: In the NPT ensemble, change the cross interaction energy parameter between solvent and dimer from a value of 1 to 2.

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

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    Dates

    Metadata Created Date March 14, 2025
    Metadata Updated Date March 14, 2025
    Data Update Frequency irregular

    Metadata Source

    Harvested from NIST

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date March 14, 2025
    Metadata Updated Date March 14, 2025
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier ark:/88434/mds2-3637
    Data First Published 2024-12-30
    Language en
    Data Last Modified 2024-11-18 00:00:00
    Category Chemistry:Chemical thermodynamics and chemical properties, Chemistry:Theoretical chemistry and modeling
    Public Access Level public
    Data Update Frequency irregular
    Bureau Code 006:55
    Metadata Context https://project-open-data.cio.gov/v1.1/schema/data.json
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
    Harvest Object Id e78b3da2-b15b-48fa-b18b-9e3183be5e03
    Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
    Harvest Source Title NIST
    Homepage URL https://data.nist.gov/od/id/mds2-3637
    License https://www.nist.gov/open/license
    Program Code 006:045
    Source Datajson Identifier True
    Source Hash 614070a6891c459790e8e54204865d8203a48a0c9313fbb8c26704906c61cc1a
    Source Schema Version 1.1

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