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/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.
egtai/topconv
Convert amber topology parameter & coordinate file to gromacs topology file
egtai/assemble
a tool for creating Molecular Dynamics-ready models of polymeric systems
egtai/fesetup
A tool for setting up free energy simulations.
egtai/GOgenerator
egtai/LeetCode_excercise
Refine in practice
egtai/martini-polyelectrolytes
Generate Martini polyelectrolyte topology files for use with Gromacs
egtai/mof_screen
High-throughput DFT of MOFs using ASE/VASP
egtai/molecular-dynamics
egtai/OptMAVEn_2.0
egtai/phaser
Phaser is a fun, free and fast 2D game framework for making HTML5 games for desktop and mobile web browsers, supporting Canvas and WebGL rendering.
egtai/PyTopol
A library for converting molecular topologies
egtai/RIP-MD
egtai/simutil
Scripts and small programs to handle operations that support the treatment of data from the Molecular Dynamics (MD) software package DL_POLY (Classic).
egtai/vmd_rmsdttnc
RMSD trajectory tool enhanced with native contacts
egtai/wordpress
Hu lab wordpress development