pypi.org "enhanced-sampling" keyword
wepy 1.2
Weighted Ensemble Framework25 versions - Latest release: over 1 year ago - 5 dependent repositories - 63 downloads last month - 61 stars on GitHub - 2 maintainers
colvars 0.1
Collective variables module for molecular simulation and analysis programs1 version - Latest release: about 3 years ago - 1 dependent repositories - 243 stars on GitHub - 1 maintainer
cvpack 0.12.2
Useful Collective Variables for OpenMM14 versions - Latest release: over 2 years ago - 1 dependent package - 73 downloads last month - 18 stars on GitHub - 1 maintainer
openxps 0.2.0
Extended Phase-Space Simulations with OpenMM3 versions - Latest release: 23 days ago - 15 downloads last month - 5 stars on GitHub - 1 maintainer
pyadmd 3.4.0
Adaptive Molecular Dynamics with Excited Normal Modes (aMDeNM) on OpenMM.8 versions - Latest release: about 1 month ago - 270 downloads last month - 0 stars on GitHub - 1 maintainer
mlcolvar 1.3.1
Machine learning collective variables for enhanced sampling7 versions - Latest release: 9 months ago - 1 dependent repositories - 288 downloads last month - 145 stars on GitHub - 1 maintainer
aimmd-lab 0.1.0
AI-guided path sampling for data generation and analysis of molecular systems characterized by ra...1 version - Latest release: 4 months ago - 20 downloads last month - 0 stars on GitHub - 1 maintainer
asyncmd 0.5.1
asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations u...6 versions - Latest release: 4 months ago - 217 downloads last month - 20 stars on GitHub - 1 maintainer
Related Keywords
molecular-dynamics
7
gromacs
3
collective-variables
3
molecular-dynamics-simulation
2
molecular dynamics
2
openmm
2
namd
2
free-energy
2
simulation
2
high performance computing
1
HPC
1
slurm
1
MD
1
SLURM
1
python
1
machine-learning
1
data-driven
1
GROMACS
1
slurm-cluster
1
normal-modes
1
normal-mode-analysis
1
molecular-modeling
1
enm
1
elastic-network-models
1
charmm
1
enhanced sampling
1
OpenMM
1
aMDeNM
1
normal modes
1
metadynamics
1
vmd
1
tinkerhp
1
lammps
1
rare-event-transitions
1
biophysics
1
committor
1
path-sampling
1
ai
1
weighted-ensemble
1