15 datasets found
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Federal
NIST Interatomic Potentials Repository
National Institute of Standards and Technology —
This repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and... -
Federal
NIST Interatomic Potentials Repository
Department of Commerce —
This repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and... -
Federal
NIST Standard Reference Simulation Website - SRD 173
Department of Commerce —
The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various... -
Federal
Activation loop plasticity and active site coupling in the MAP kinase, ERK2: Supplementary Data, Trajectories, and Scripts
National Institute of Standards and Technology —
Conventional molecular dynamics (MD) simulations using the GPU-enabled CUDA version of the pmemd executable (pmemd.cuda) in AMBER were applied to explore the... -
Federal
Lignin Forcefield Source Datafiles
Department of Energy —
Three archives are provided here comprising the development of a CHARMM36-compatible lignin forcefield suitable for use in biomolecular simulations. One archive... -
Federal
Data and code for "Predicting the toughness of compatibilized polymer blends"
Department of Commerce —
This code and example files were used to run the self-consistent field theory parameterization in the publication "Predicting the toughness of compatibilized polymer... -
Federal
Activation loop plasticity and active site coupling in the MAP kinase, ERK2: Supplementary Data, Trajectories, and Scripts
Department of Commerce —
Conventional molecular dynamics (MD) simulations using the GPU-enabled CUDA version of the pmemd executable (pmemd.cuda) in AMBER were applied to explore the... -
Federal
Data and code for "Predicting the toughness of compatibilized polymer blends"
National Institute of Standards and Technology —
This code and example files were used to run the self-consistent field theory parameterization in the publication "Predicting the toughness of compatibilized polymer... -
Federal
Dilute solution properties and force field model parameters of LLDPE in good solvent from "Structure-dilute property relationships of comb-like macromolecules in a good solvent" and "The importance of branch placement on the dilute solution properties of comb-like macromolecules".
National Institute of Standards and Technology —
These data and the coarse-grain force-field parameters were used to produce publication (1) "Structure-dilute property relationships of comb-like macromolecules in a... -
Federal
Simulations for Entropy Scaling Behavior of Molecular Models of Molten Salts
National Institute of Standards and Technology —
Parameters, input scripts, and molecular dynamics simulation results corresponding to the simulations performed for the paper "Entropy Scaling for Viscosity for... -
Federal
Simulations for Entropy Scaling Behavior of Molecular Models of Molten Salts
Department of Commerce —
Parameters, input scripts, and molecular dynamics simulation results corresponding to the simulations performed for the paper "Entropy Scaling for Viscosity for... -
Federal
Python Package for Generating LAMMPS Input Scripts for Alchemical Processes: generate_alchemical_lammps_inputs
Department of Commerce —
The parsers featured in this module are constructed to parse LAMMPS output files, (i.e., dump files), containing data for given potential energy values (an... -
Federal
Dilute solution properties and force field model parameters of LLDPE in good solvent from "Structure-dilute property relationships of comb-like macromolecules in a good solvent" and "The importance of branch placement on the dilute solution properties of comb-like macromolecules".
Department of Commerce —
These data and the coarse-grain force-field parameters were used to produce publication (1) "Structure-dilute property relationships of comb-like macromolecules in a... -
Federal
NIST Standard Reference Simulation Website - SRD 173
National Institute of Standards and Technology —
The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various... -
Federal
Python Package for Generating LAMMPS Input Scripts for Alchemical Processes: generate_alchemical_lammps_inputs
National Institute of Standards and Technology —
The parsers featured in this module are constructed to parse LAMMPS output files, (i.e., dump files), containing data for given potential energy values (an...
15 datasets found