kzinovjev

string-amber

Adaptive string method implementation in AmberTools23 and Amber22

pyqt-mvc

Example of MVC architecture in PyQt

sander-xtb

Interface between sander and xtb package

colvar

Recursive collective variables for MD simulations

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

ash

covid

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

densityfit

Fits a set of multivariate gaussians to a data sample

denspart

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

enlighten2.github.io

emle-engine

An engine for electrostatic ML embedding for multiscale modelling.

ghts

Generalized hyperplanar transition state optimization

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

i-pi

i-PI: a universal force engine

i-pi-ghts

Development version of i-PI

odyssey-lift-off-part5-client

Odyssey Lift-off V - Client - Course Companion App

odyssey-lift-off-part5-server

Odyssey Lift-off V - Server - Course Companion App

rpcv

Values and gradients of ring polymer collective variables

sander-mlmm

A simple interface to allow electostatic embedding of machine learning potentials in sander.

sqm-am1-dhfr

AM1 specific reaction parameters for DHFR catalyzed reaction in sqm (AmberTools18)

tupa

TUPÃ was developed to analyze electric field properties in molecular simulations