calphyA Python library and command line interface for automated free energy calculations
Stars: ✭ 28 (+86.67%)
Mutual labels: molecular-dynamics
NNPOpsHigh-performance operations for neural network potentials
Stars: ✭ 48 (+220%)
Mutual labels: molecular-dynamics
mddatasetbuilderA script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
Stars: ✭ 23 (+53.33%)
Mutual labels: molecular-dynamics
CellListMap.jlFlexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbour lists, etc.
Stars: ✭ 62 (+313.33%)
Mutual labels: molecular-dynamics
mdgradPytorch differentiable molecular dynamics
Stars: ✭ 127 (+746.67%)
Mutual labels: molecular-dynamics
mbuildA hierarchical, component based molecule builder
Stars: ✭ 119 (+693.33%)
Mutual labels: molecular-dynamics
physical validationPhysical validation of molecular simulations
Stars: ✭ 37 (+146.67%)
Mutual labels: molecular-dynamics
votcaThe source of the votca-csg and xtp packages
Stars: ✭ 28 (+86.67%)
Mutual labels: molecular-dynamics
contact mapContact map analysis for biomolecules; based on MDTraj
Stars: ✭ 27 (+80%)
Mutual labels: molecular-dynamics
sGDMLsGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
Stars: ✭ 86 (+473.33%)
Mutual labels: molecular-dynamics
ensparaModeling molecular ensembles with scalable data structures and parallel computing
Stars: ✭ 28 (+86.67%)
Mutual labels: molecular-dynamics
QCxMSQuantum mechanic mass spectrometry calculation program
Stars: ✭ 25 (+66.67%)
Mutual labels: molecular-dynamics
MDBenchmarkQuickly generate, start and analyze benchmarks for molecular dynamics simulations.
Stars: ✭ 64 (+326.67%)
Mutual labels: molecular-dynamics
wepyWeighted Ensemble simulation framework in Python
Stars: ✭ 38 (+153.33%)
Mutual labels: molecular-dynamics
libra-codequantum-dynamics-hub.github.io/libra/index.html
Stars: ✭ 33 (+120%)
Mutual labels: molecular-dynamics
nequipNequIP is a code for building E(3)-equivariant interatomic potentials
Stars: ✭ 312 (+1980%)
Mutual labels: molecular-dynamics
foyerA package for atom-typing as well as applying and disseminating forcefields
Stars: ✭ 78 (+420%)
Mutual labels: molecular-dynamics
covidMolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
Stars: ✭ 24 (+60%)
Mutual labels: molecular-dynamics
pyljTeaching Utility for Classical Atomistic Simulation.
Stars: ✭ 23 (+53.33%)
Mutual labels: molecular-dynamics
SCEMaHMM implementation featuring Deal.II (FE) and LAMMPS (MD)
Stars: ✭ 14 (-6.67%)
Mutual labels: molecular-dynamics