"Womp Womp! Your browser does not support canvas :'("

Lignin Forcefield Source Datafiles

Publicly accessible License 

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.

Citation Formats

TY - DATA AB - 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. AU - Crowley A2 - Vermaas A3 - Beckham DB - Open Energy Data Initiative (OEDI) DP - Open EI | National Renewable Energy Laboratory DO - KW - lignin KW - CHARMM KW - molecular dynamics KW - parameterization KW - polymerization KW - feedstocks KW - force field LA - English DA - 2018/04/30 PY - 2018 PB - National Renewable Energy Laboratory T1 - Lignin Forcefield Source Datafiles UR - https://data.openei.org/submissions/8175 ER -
Export Citation to RIS
Crowley, et al. Lignin Forcefield Source Datafiles. National Renewable Energy Laboratory, 30 April, 2018, NREL. https://data.nrel.gov/submissions/82.
Crowley, Vermaas, & Beckham. (2018). Lignin Forcefield Source Datafiles. [Data set]. NREL. National Renewable Energy Laboratory. https://data.nrel.gov/submissions/82
Crowley, Vermaas, and Beckham. Lignin Forcefield Source Datafiles. National Renewable Energy Laboratory, April, 30, 2018. Distributed by NREL. https://data.nrel.gov/submissions/82
@misc{OEDI_Dataset_8175, title = {Lignin Forcefield Source Datafiles}, author = {Crowley and Vermaas and Beckham}, abstractNote = {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.}, url = {https://data.nrel.gov/submissions/82}, year = {2018}, howpublished = {NREL, National Renewable Energy Laboratory, https://data.nrel.gov/submissions/82}, note = {Accessed: 2025-05-11} }

Details

Data from Apr 30, 2018

Last updated Dec 18, 2024

Submitted Apr 30, 2018

Organization

National Renewable Energy Laboratory

Contact

Joshua Vermaas

Authors

Crowley

National Renewable Energy Laboratory

Vermaas

National Renewable Energy Laboratory

Beckham

National Renewable Energy Laboratory

DOE Project Details

Project Name unknown

Project Number unknown

Share

Submission Downloads