panxl

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University of Oklahoma

Norman, OK

https://panxl.net

Xiaoliang Pan's repositories

qmhub

A QM/MM interface

Language:PythonMIT3 2 2

freeenergy

Language:Jupyter Notebook1 20

HartreeFock.jl

Hartree-Fock in Julia

Language:JuliaMIT1 20

IQmol3

IQmol version 3

Language:C++GPL-3.0100

openmm-constforce-plugin

An OpenMM plugin to add constant forces

Language:C++MIT1 20

string-amber

Adaptive string method implementation in sander (AmberTools19+)

Language:Fortran100

flappybird-qlearning-bot

Flappy Bird Bot using Reinforcement Learning

Language:PythonMIT020

helpme

helPME: an efficient library for particle mesh Ewald

Language:C++BSD-3-Clause020

JuMD.jl

Language:JuliaMIT010

libsqm

Shared library version of the sqm program from AmberTools

Language:FortranNOASSERTION010

libsqm_jll.jl

Language:JuliaNOASSERTION010

pydftd3

A Python wrapper for S. Grimme's DFTD3 code

Language:PythonNOASSERTION020

torchmd-net

Neural network potentials based on graph neural networks and equivariant transformers

Language:PythonMIT000

openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

MIT000

panxl.github.io

Language:CSS010

ParmEd

Parameter/topology editor and molecular simulator

Language:Python020

pxt-powerbrick

Designed by KittenBot Team to connect micro:bit to LEGO bricks, it's a new mode of electronics modules could programming by makecode

Language:TypeScriptMIT000

pyh4

A Python wrapper for H4 hydrogen bonding correction code

Language:CMIT020

qarchive

Language:Python000

Yggdrasil

Collection of builder repositories for BinaryBuilder.jl

Language:JuliaNOASSERTION000