bradendkelly Goto Github PK

3rd_workshop_advanced_sampling

Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling

accdb

A Computational Chemistry DataBase

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

alchemical-free-energy-otfp

Supporting information for the paper Alchemical Hydration Free Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Approach by Braden Kelly and William R. Smith

alchemlyb

the simple alchemistry library

apolq

Supporting Information for the publication "A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed--Charge Force Fields: Alchemically Polarized Charges." by Braden D. Kelly and William R. Smith, 2020

autodiff_md.jl

cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe

dft-mastani-school-iiser-pune-2014

forcebalance

Systematic force field optimization.

gbasis

Python library for Gaussian basis function evaluation & integrals

github_testing

for testing commands

iodata

jrgui

Python GUI program for a quick estimation of physicochemical properties of molecules.

kineticmontecarlo

Simple python codes for kinetic monte carlo

make-monte-carlo-great-again

Toy Monte Carlo codes that one day will become sophisticated

metropolismontecarlo

Simulation code for rigid polyatomic mixtures written in Julia. Uses bare coulomb, Wolf or Ewald summation for electrostatics.

molly.jl

Molecular simulation in Julia

molsim_workflow

multipoles

A Python package for multipole expansions of electrostatic or gravitational potentials

openmm

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

opensaft.jl

OpenSAFT provides a framework for the development and use of the Statistical Associating Fluid Theory (SAFT) family of equations.

orca_saft

Obtaining SAFT-VR Mie parameters from ab initio calculations in ORCA

pymatgen_examples

Some examples of using pymatgen code

python-scieng-public

Python programs and data files for "Introduction to Python for Science and Engineering" by David J. Pine

qforce

quixoticsimulating

Simulation code for rigid polyatomic mixtures written in Julia. Uses bare coulomb, Wolf or Ewald summation for electrostatics.

random-snippets

Python and Julia codes mostly, and some bash I imagine