Topic: "plumed"
plumed/plumed2
Development version of plumed 2
Language: C++ - Size: 185 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 438 - Forks: 305
liyigerry/gmx
molecular dynamics simulation and analysis. 分子动力学模拟和分析。
Language: Jupyter Notebook - Size: 28.6 MB - Last synced at: 4 months ago - Pushed at: almost 6 years ago - Stars: 39 - Forks: 9
msultan/SML_CV
Using supervised machine learning to build collective variables for accelerated sampling
Language: Jupyter Notebook - Size: 140 MB - Last synced at: about 2 years ago - Pushed at: about 7 years ago - Stars: 22 - Forks: 4
rebelot/schrodinger_utils
Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
Language: Python - Size: 451 KB - Last synced at: 4 months ago - Pushed at: about 1 year ago - Stars: 19 - Forks: 7
ajaymur91/CLIPS
Fast estimation of ion-pairing for screening electrolytes
Language: Shell - Size: 17.8 MB - Last synced at: over 2 years ago - Pushed at: almost 3 years ago - Stars: 9 - Forks: 0
msultan/tf_metadynamics
Using neural networks for enhanced sampling in computational biophysics
Language: Jupyter Notebook - Size: 53.2 MB - Last synced at: about 2 years ago - Pushed at: almost 8 years ago - Stars: 9 - Forks: 4
plumed-nest/plumed-nest
The PLUMED-NEST repository
Language: Python - Size: 4.09 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 7 - Forks: 15
sivadasetty/containers
singularity definitions of GROMACS
Language: Shell - Size: 19.5 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 2 - Forks: 1
weiHelloWorld/plumed_additional
Additional plumed plugins
Language: C++ - Size: 24.4 KB - Last synced at: over 2 years ago - Pushed at: almost 6 years ago - Stars: 2 - Forks: 0
alec-glisman/Polyelectrolyte-Surface-Adsorption
PLUMED-patched GROMACS molecular dynamics simulations repository used for my anti-scaling research project in the Wang Group.
Language: Shell - Size: 234 MB - Last synced at: 3 months ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
Ferg-Lab/pines
Permutationally invariant networks for enhanced sampling (PINES)
Language: C++ - Size: 26.3 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0
sbhakat/colvar
A package that allows you to read COLVAR output from Plumed and access data
Language: Python - Size: 6.84 KB - Last synced at: almost 2 years ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0
hejops/metadynamics
Run metadynamics simulations and analyse free energy surfaces
Language: Python - Size: 85 KB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 0
2253shubham/Gaussian_LAMMPS_ASE_for_QMMM
Gaussian + LAMMPS + ASE implementation to perform optimization, NEB and metadynamics calculations
Language: Python - Size: 105 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0
Iximiel/plumed-school-benchmark
A small tutorial for using plumed benchmark
Language: Jupyter Notebook - Size: 17.4 MB - Last synced at: 4 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 1
alec-glisman/Simulation-Two-Chain-PAA
Simulate interactions between two fully-charged PAA chains with varying amounts of CaCl2 added
Language: Shell - Size: 88.9 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0