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ernie2k's Projects

alchemical-analysis icon alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

cegann icon cegann

Crystal Edge Graph Attention Neural Network

clayff icon clayff

A GROMACS implementation of the ClayFF force field

deepice icon deepice

A deep neural network approach to identify the phase of molecules

ernie2k.github.io icon ernie2k.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

freud icon freud

Powerful, efficient particle trajectory analysis in scientific Python.

gcicenet icon gcicenet

graph convolutional network for classification of ice phases

gromacswrapper icon gromacswrapper

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.

hoomd-dlext icon hoomd-dlext

Wrapper for HOOMD-blue simulation data into DLPack data structures

ionic-liquids-scgle icon ionic-liquids-scgle

In here I will share my codes regarding theoretical calculations of thermodynamical and dynamical properties of ionic liquids in the theoretical framework of the SCGLE

jellyfysh icon jellyfysh

JeLLyFysh - a Python application for all-atom event-chain Monte Carlo. Version 1.0 (August 1st, 2019)

lich-test icon lich-test

lich-test is an analysis tool for ice conformation classification.

openmm icon openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmm-dlext icon openmm-dlext

Plugin for OpenMM providing simulation data wrappers as DLPack data structures

openmmtools icon openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

pymbar icon pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

pysages icon pysages

Python Suite for Advanced General Ensemble Simulations

pysr icon pysr

High-Performance Symbolic Regression in Python and Julia

saphron icon saphron

A lightweight C++11 Monte Carlo molecular simulation engine

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