Pinned Repositories
blog
clandp
Force field for ionic liquids.
FreeEnergy_gromacs
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.
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.
MD_LJP
An elementary MD simulation program written in python
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
ParmEd
Parameter/topology editor and molecular simulator
Supramolecular_VAE
egtai's Repositories
egtai/MD_LJP
An elementary MD simulation program written in python
egtai/FreeEnergy_gromacs
egtai/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
egtai/ParmEd
Parameter/topology editor and molecular simulator
egtai/alchemtest
the simple alchemistry test set
egtai/BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
egtai/BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
egtai/colvars
Collective variables module for molecular simulation and analysis programs
egtai/egtai
My home page
egtai/everyone-can-use-english
人人都能用英语
egtai/FMAP_v1
Codes to use funnel-metadynamics and funnel metadynamics automated protocol
egtai/FreeSolv
Experimental and calculated small molecule hydration free energies
egtai/IL
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
egtai/iRASPA-QT
iRASPA for linux and windows
egtai/Lomap
Alchemical mutation scoring map
egtai/Meeko
Interfacing RDKit and AutoDock
egtai/openff-forcefields
Force fields produced by the Open Force Field Initiative
egtai/perses
REBFE _signle_dua topol _Experiments with expanded ensembles to explore chemical space
egtai/propnet
A knowledge graph for Materials Science.
egtai/qligfep
egtai/qmmm-workshop
Workshop teaching QMMM using Amber
egtai/RASPA2
Classical molecular simulation code
egtai/restraintmaker
Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation technique with coordinate-based particles). It can be used on a script layer or as an interactive plugin for PyMol. Features are different selection modes and Optimizers to distribute restraints.
egtai/SAMPL1
Repository for historical data from SAMPL1
egtai/SMArt
egtai/vmd_plumed
Main code repository for the PLUMED-GUI plugin for VMD
egtai/vue-diary
egtai/vue-gallery
Gallery component based on Vue
egtai/XhForum
a vue full stack project
egtai/yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.