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aimless_shooting

amber

Tools, tutorial, and wiki for Amber

beto_nlp

Repo for working on the NLP project and will try to keep it neat.

cat_nps_hip_project

coco_code

Coco's codes collection from PRGs

cookiecutter-molecular-dynamics

cookiecutter template for molecular dynamics projects with GROMACS and Plumed

cp2k

dcmlp

repo of data conversion for training machine learning potentials. this tool will work for all data and I'm gonna rule the world

ek-conformation-project

python analysis scripts for EK/G conformation project

electrolyte-at-interface

This repository hosts the input files for the electrolyte/electrode interface paper

gaussian

Tools, tutorials, and wiki for Gaussian

gcp-gromacs

Scripts for setting up a high-throughput gromacs compute engine on Google Cloud Platform

gromacs

Tools, tutorials, and wiki for GROMACS

lignet

Artificial neural networks for modeling lignin pyrolysis

ligpy

A kinetic model for lignin pyrolysis

limpy

Python scripts for Langevin Integrator with metadynamics

mftoid-rev-residues

Pfaendtner + Ferguson research team collaboration building library of residues based on the Weiser+Santiso revised MFTOID force field

molsim

Repository for the group class on Molecular Simulation

molsim-2020

Repository for students enrolled in Molsim Winter 2020

nance_enzyme_encap_md

neural-network-potentials

other_scripts

Catch-all for other useful scripts (bash, perl, etc)

paper_bot

A powerful AI that bugging people of our achievement in science

pbut_analysis

Analysis scripts for MD simulations of protein bound uremic toxins

pbut_tica-msm

tICA used to build MSMs for the study of protein bound uremic toxins

peptoid-ffgen

Generates MFTOID parameters for peptoids from a DFT scan

plumed

Scripts, tools for using PLUMED for enhanced sampling techniques in molecular simulation

plumed2

Development version of plumed 2

plumitas

A Python package to improve the accessibility and reproducibility of enhanced sampling simulations

prgnests

Home for our PLUMED-NEST repos: https://www.plumed-nest.org/