Skip to main content

Lignin Forcefield Source Datafiles

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.
- Originated 07/25/2018 by National Renewable Energy Laboratory.

4 Resources

 NameSizeTypeResource Description
 parameters.zip15294archiveTopology and parameter files in CHARMM format, suitable for use in constructing simulation systems
 scripts.zip634901archiveScripts that were used to do the optimization (including the source for the GPU-accelerated objective function evaluation) and target data creation.
 datafiles.zip174805780archiveMinimal outputs needed by the scripts included in scripts.zip to demonstrate functionality and the assumptions used.
 Dataset linkwebsiteLignin parameterization dataset hosted by the CSC.

Keywords

NREL data lignin CHARMM molecular dynamics parameterization polymerization feedstocks force field

Submitted

•  APR  • 30 2018

National Renewable Energy Laboratory

by , 303.384.6284, Center 2700, ORCID iD 0000-0003-3139-6469

Authors

License

NREL Disclaimer

Cite this dataset:

Crowley, Michael et al. (2018): Lignin Forcefield Source Datafiles. National Renewable Energy Laboratory. https://data.nrel.gov/submissions/82

About this dataset

id 82
Pub Number 70925
status Publicly accessible
last updated soon

Research Areas

  • Chemistry
  • Computational Science

Additional Subjects

  • Atomic/Molecular Physics
  • Basic Biological Sciences

Related datasets

Datasets associated with the same DOE project
  Submission Name Data Resources Submitted Status