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.
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 -
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: 2025-05-31}
}
Details
Data from Apr 30, 2018
Last updated Dec 18, 2024
Submitted Apr 30, 2018
Organization
National Renewable Energy Laboratory
Contact
Joshua Vermaas
Authors
Original Source
https://data.nrel.gov/submissions/82Research Areas
Keywords
lignin, CHARMM, molecular dynamics, parameterization, polymerization, feedstocks, force fieldDOE Project Details
Project Name unknown
Project Number unknown
