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
mosdef_cassandra-feedstock
A conda-smithy repository for mosdef_cassandra.
mosdef_slitpore
A variety of water and carbon slit-pore simulations
mosdef_trappe
Utilizing the Molecular Simulation Design Framework with the TraPPE force field to build and parametrize systems suitable for a variety of simulation engines
mws
Python support for running metalwalls simulations
openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
physical_validation
Physical validation of molecular simulations
pore-builder
mBuild recipe for building slit-pores.
pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR)
ramtools
Collection of tools for molecular simulation
resp
A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
resp_library
Store and retrieve RESP/RESP2 partial charges for small molecules
rsdefever.github.io
signac-flow
Workflow management for signac-managed data spaces.
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
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