jeetain's Stars
google-deepmind/alphafold
Open source code for AlphaFold.
torchmd/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
aiqm/torchani
Accurate Neural Network Potential on PyTorch
glotzerlab/hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
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.
Acellera/htmd
HTMD: Programming Environment for Molecular Discovery
isayev/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
mariogeiger/se3cnn
Euclidean Neural Networks
mosdef-hub/mbuild
A hierarchical, component based molecule builder
marrink-lab/polyply_1.0
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
bio-phys/MDBenchmark
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
aqlaboratory/hsm
Code associated with "Biophysical prediction of protein-peptide interactions and signaling networks using machine learning."
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/
bioexcel/biobb
Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.
torchmd/torchmd-cg
Example to fit parameters and run CG simulations using TorchMD and Schnet
LLNL/ddcMD
A fully GPU-accelerated molecular dynamics program for the Martini force field
dmorse/simpatico
Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
mphowardlab/azplugins
A HOOMD-blue component for soft matter simulations.
metagui/metagui3
Main repository for METAGUI3
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.
tiwarylab/SGOOP
Spectral Gap Optimization of Parameters
chaohao2010/ADD-CMAP
Add CMAP parameters into common AMBER prmtop file
bio-phys/complexespp
Coarse-grained simulations of biomolecular complexes
dstelter92/RESTMD
Development of the replica exchange statistical temperature molecular dynamics algorithm for LAMMPS
dstelter92/gREM
Development of the generalized replica exchange method for LAMMPS
invemichele/OPESexpanded
Unified Approach to Enhanced Sampling
wfreinhart/crayon
drorlab/med15
jamesmccarty/CGPolyElectrolyte
dsd993/Postdoc_Works