jeetain

jeetain's Stars

• google-deepmind/alphafold

  Open source code for AlphaFold.

  Language:Python12.3k2228452.2k

• torchmd/torchmd

  End-To-End Molecular Dynamics (MD) Engine using PyTorch

  Language:Python545172774

• aiqm/torchani

  Accurate Neural Network Potential on PyTorch

  Language:Python45931168126

• glotzerlab/hoomd-blue

  Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

  Language:C++32924922127

• Allen-Tildesley/examples

  Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.

  Language:Fortran2972721102

• Acellera/htmd

  HTMD: Programming Environment for Molecular Discovery

  Language:Rich Text Format2551970858

• isayev/ASE_ANI

  ANI-1 neural net potential with python interface (ASE)

  Language:Python220333756

• mariogeiger/se3cnn

  Euclidean Neural Networks

  Language:Python18810047

• mosdef-hub/mbuild

  A hierarchical, component based molecule builder

  Language:Python1712147279

• marrink-lab/polyply_1.0

  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

  Language:Python121518221

• bio-phys/MDBenchmark

  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

  Language:Python7556717

• aqlaboratory/hsm

  Code associated with "Biophysical prediction of protein-peptide interactions and signaling networks using machine learning."

  Language:Jupyter Notebook686221

• MiaoLab20/gamd-openmm

  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/

  Language:Python6552418

• bioexcel/biobb

  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.

  Language:Python5010198

• torchmd/torchmd-cg

  Example to fit parameters and run CG simulations using TorchMD and Schnet

  Language:Jupyter Notebook4281911

• LLNL/ddcMD

  A fully GPU-accelerated molecular dynamics program for the Martini force field

  Language:C321457

• dmorse/simpatico

  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids

  Language:C++3015317

• mphowardlab/azplugins

  A HOOMD-blue component for soft matter simulations.

  Language:C++2143313

• metagui/metagui3

  Main repository for METAGUI3

  Language:Tcl17232

• RyanLeeHayes/BLaDE

  BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics on graphical processor units.

  Language:Rich Text Format17425

• tiwarylab/SGOOP

  Spectral Gap Optimization of Parameters

  Language:Jupyter Notebook17527

• chaohao2010/ADD-CMAP

  Add CMAP parameters into common AMBER prmtop file

  Language:Python12212

• bio-phys/complexespp

  Coarse-grained simulations of biomolecular complexes

  Language:C++93274

• dstelter92/RESTMD

  Development of the replica exchange statistical temperature molecular dynamics algorithm for LAMMPS

  Language:C++5210

• dstelter92/gREM

  Development of the generalized replica exchange method for LAMMPS

  Language:C++4200

• invemichele/OPESexpanded

  Unified Approach to Enhanced Sampling

  Language:Jupyter Notebook4303

• wfreinhart/crayon

  Language:C++3103

• drorlab/med15

  Language:Jupyter Notebook280

• jamesmccarty/CGPolyElectrolyte

  Language:Python2301

• dsd993/Postdoc_Works

  Language:C++1