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adaptive_solvent_qmmm

Adaptive solvent QM/MM simulations visualization and analysis

enhanced_sampling_methods_tutorials

Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..

esp

I use this project to learn my deep learning practice

fireworks

gtkdynamo2

EasyHybrid - GTKDynamo is free/open source interface designed to facilitate determining reaction pathways in biological systems, specially using hybrid QC/MM (or QM/MM) methods.

hello-world

jprogdyn

Quasiclassical and classical dynamics with Gaussian

lichem

This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable and frozen electron density force fields. Functionality is also present for standard point-charge based force fields, pure MM, and pure QM calculations.

lichem_qmmm

Symbiotic computational chemistry; Public repository.

milo

Quasiclassical direct dynamics program

mychimeraexamples

parmed

Parameter/topology editor and molecular simulator

poltype

POLTYPE: AMOEBA parametrization tool

progdynsuite

ProgdynSuite is a program that interfaces with Gaussian09

programmingprojects

C++ Programming Tutorial in Chemistry

seminario

Tool to compute bond and angle force field parameters with the Seminario method

tinker-hp

Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs

zoulab_hpc_docs

Installation guides, examples, and, tutorials of some general software