Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Skip to content

Try the next-generation Data Catalog at catalog-beta.data.gov and help shape it with your feedback.

  • Feedback

    • Lignin Forcefield Source Datafiles

    Metadata Updated: January 20, 2025

    Three archives are provided here comprising the development of a CHARMM36-compatible lignin forcefield suitable for use in biomolecular simulations. One archive parameters.zip contains the output topology and parameter files in CHARMM format suitable for use in constructing simulation systems. The remaining two hold the logic of the parameterization featuring scripts that do the optimization including the source for the GPU-accelerated objective function evaluation and target data creation scripts.zip as well as minimal outputs needed to recreate the work datafiles.zip. Due to licensing restrictions Gaussian log files that created the target data are not provided here. Instead only binary-formatted parsed target data as well as the input decks used to create the target data are provided in datafiles.zip. Readme files for individual directories created within the directory structure are contained within scripts.zip.

    Access & Use Information

    Public: This dataset is intended for public access and use. License: Creative Commons Attribution

    Downloads & Resources

    Dates

    Metadata Created Date January 11, 2025
    Metadata Updated Date January 20, 2025

    Metadata Source

    Harvested from OpenEI data.json

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date January 11, 2025
    Metadata Updated Date January 20, 2025
    Publisher National Renewable Energy Laboratory
    Maintainer
    Identifier https://data.openei.org/submissions/8175
    Data First Published 2018-04-30T21:17:16Z
    Data Last Modified 2024-12-18T17:36:27Z
    Public Access Level public
    Bureau Code 019:20
    Metadata Context https://openei.org/data.json
    Metadata Catalog ID https://openei.org/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
    Data Quality True
    Datagov Dedupe Retained 20250120171954
    Harvest Object Id e4c3e85d-f6a8-45ec-95f8-2757c6b01f05
    Harvest Source Id 7cbf9085-0290-4e9f-bec1-91653baeddfd
    Harvest Source Title OpenEI data.json
    Homepage URL https://data.nrel.gov/submissions/82
    License https://creativecommons.org/licenses/by/4.0/
    Program Code 019:000, 019:023
    Projectnumber unknown
    Projecttitle unknown
    Source Datajson Identifier True
    Source Hash e45a688d4e9a6d038c4e4e6623668d538b7ff912e099d10cf29377f56d5b66fa
    Source Schema Version 1.1

    Didn't find what you're looking for? Suggest a dataset here.