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.
Name | Size | Type | Resource Description | History |
---|---|---|---|---|
parameters.zip | 14.94 KB | Archive | Topology and parameter files in CHARMM format, suitable for use in constructing simulation systems | |
scripts.zip | 620.02 KB | Archive | Scripts that were used to do the optimization (including the source for the GPU-accelerated objective function evaluation) and target data creation. | |
datafiles.zip | 166.71 MB | Archive | Minimal outputs needed by the scripts included in scripts.zip to demonstrate functionality and the assumptions used. | |
crystal.zip | 195.83 MB | Archive | minimal output related to building and simulating crystalline lignin |
Submitted
• Apr •
30
2018
National Renewable Energy Laboratory
Cite This Dataset
Crowley, Michael, Joshua Vermaas, and Gregg Beckham. 2018. "Lignin Forcefield Source Datafiles." NREL Data Catalog. Golden, CO: National Renewable Energy Laboratory. Last updated: July 24, 2024. DOI: 10.7799/1887271.
About This Dataset
82
10.7799/1887271
70925
Public
07/24/2024
DOE Project
unknown
Facilities
High Performance Computing Center (HPC)
Funding Organization
Department of Energy (DOE)
Sponsoring Organization
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (EE-3B)
Research Areas
Chemistry
Computational Science
License
View License
Digital Object Identifier
10.7799/1887271