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DOE OSTI · 1887271

Lignin Forcefield Source Datafiles

Crowley, Michael·Vermaas, Joshua·Beckham, Gregg
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Abstract

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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY97 MATHEMATICS AND COMPUTINGCHARMMdatafeedstocksforce fieldligninmolecular dynamicsNRELparameterizationpolymerization

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Crowley, Michael, Vermaas, Joshua, Beckham, Gregg. 2018-04-30. Lignin Forcefield Source Datafiles. https://doi.org/10.7799/1887271

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