pyscal/pyscal

Python library written in C++ for calculation of local atomic structural environment

Language: C++ - Size: 13.1 MB - Last synced at: 5 days ago - Pushed at: 11 months ago - Stars: 63 - Forks: 16

killiansheriff/AtomisticReverseMonteCarlo

OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.

Language: Python - Size: 10.8 MB - Last synced at: 4 days ago - Pushed at: 6 months ago - Stars: 25 - Forks: 3

Ladme/gorder

Calculate lipid order parameters from Gromacs simulations

Language: Rust - Size: 333 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 4 - Forks: 0

killiansheriff/WarrenCowleyParameters

OVITO Python modifier to compute the Warren-Cowley parameters.

Language: Python - Size: 1.24 MB - Last synced at: 24 days ago - Pushed at: 4 months ago - Stars: 29 - Forks: 9

ipudu/order

:potable_water: A tool to characterize the local structure of liquid water by geometric order parameters.

Language: Python - Size: 19.2 MB - Last synced at: 14 days ago - Pushed at: 12 months ago - Stars: 14 - Forks: 9

SalmanFarizN/pybdynamics

Python package for simulation and data analysis of interacting colloidal particle systems.

Language: Python - Size: 74.2 KB - Last synced at: 3 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0

patrickfuchs/buildH

:computer: Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.

Language: Python - Size: 27.5 MB - Last synced at: 5 days ago - Pushed at: over 2 years ago - Stars: 14 - Forks: 7

shoubhikraj/water-order

A fast, OpenMP parallelised C++ package that calculates the radial distribution of various local order parameters for water droplets from MD trajectories.

Language: C++ - Size: 45 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

patrickfuchs/autoLipMap

:computer: Automatic lipid mapping topology writer

Language: Python - Size: 354 KB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1

markovmodel/PySFD

Language: Python - Size: 119 MB - Last synced at: 25 days ago - Pushed at: about 5 years ago - Stars: 5 - Forks: 6