rsdefever Goto Github PK
Name: Ryan S. DeFever
Type: User
Bio: Researcher with interests including statistical thermodynamics, liquids, path sampling methods, entropy, dimensionality reduction, and neural networks.
Twitter: rsdefever
Ryan S. DeFever's Projects
antefoyer
Antechamber plugin to foyer and support for the GAFF forcefield
ap-fffit
Force field tuning for ammonium perchlorate
attest
A repository for testing foyer atomtyping
block_average
Implement the block averaging procedure of Flyvbjerg and Peterson
cassandra
Cassandra is a Monte Carlo package to conduct atomistic simulations.
cassandra-docs
cassandra-feedstock
A conda-smithy repository for cassandra.
commpare
Comparing Molecular Mechanics Potential Energies
constrainmol
Simple bond constraint solver
cp2k
Quantum chemistry and solid state physics software package
ele
A lightweight package with the periodic table of the elements
ele-feedstock
A conda-smithy repository for ele.
fffit
foyer
A package for atom-typing as well as applying and disseminating forcefields
foyer-feedstock
A conda-smithy repository for foyer.
gaff-foyer
gaffils
A foyer plugin for a GAFF-based ionic liquid force field
genstride
A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G for full details.
gmso
Flexible storage of chemical topology for molecular simulation
gnuplot-palettes
Color palettes for gnuplot
hfcs-fffit
Force field fitting for HFCs with fffit package
jot
command line task management
juliaoulu20
Julia Workshop 2020 @ University of Oulu, Finnland
lammps_thermo
Lightweight class to extract and manipulate thermo info from lammps log files
mbuild
A hierarchical, component based molecule builder
mc_examples
Examples of MoSDeF Cassandra
metalwalls-nersc
trying to build metalwalls for nersc cori
minidrugbank
A repository to track the creation and evolution of the MiniDrugBank Molecule set
mosdef-workflows
mosdef_cassandra
MoSDeF compatible wrapper for Cassandra Monte Carlo code
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