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alchemical-analysis

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

alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal

alchemicalitp

The Gromacs itp file parser and writer for multi-step alchemical transformation.

alchemtest

the simple alchemistry test set

assemble

a tool for creating Molecular Dynamics-ready models of polymeric systems

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.

biosimspace

Code and resources for the EPSRC BioSimSpace project.

blog

chinese-std-gb-t-7714-related-csl

GB/T 7714相关的csl以及Zotero使用技巧及教程。

clandp

Force field for ionic liquids.

colvars

Collective variables module for molecular simulation and analysis programs

egtai

My home page

everyone-can-use-english

人人都能用英语

fesetup

A tool for setting up free energy simulations.

fmap_v1

Codes to use funnel-metadynamics and funnel metadynamics automated protocol

freeenergy_gromacs

freesolv

Experimental and calculated small molecule hydration free energies

gmxtool

tools for GROMACS

gogenerator

gopy

graphene-oxide-generator2

A tool to draw Graphene Oxide 3D chemical structures. (Python 3.6)

grom

GROM is a GROMACS(mdp,itp,top) files with Syntax Highlighting and PDB Editor with visual cues in one package based on Qt5,PyQt5 and Python3.

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

groupfight-leetcode

群殴leetcode算法和数据结构，主要为js，带有部分c，和java。

hydrogen-bond-interaction-calculations-for-gromacs-md-simulations

Program to calculate hydrogen bond interactions in MD simulations in Gromacs 5.x or higher, for any system, independent of the Atomistic Force-filed used.

il

Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)

iraspa-qt

iRASPA for linux and windows

leetcode_excercise

Refine in practice

libgmxcpp

C++ toolkit for use in reading in and analyzing Gromacs files

lomap

Alchemical mutation scoring map