wolearyc/ramannoodle

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..

Language: Python - Size: 11 MB - Last synced at: 8 days ago - Pushed at: about 1 month ago - Stars: 7 - Forks: 3

1ofyouall/Order_parameter_Desmond_public

Order parameter calculations from Desmond Maestro .csv out files

Language: Python - Size: 6.84 KB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 7 - Forks: 0

delemottelab/allosteric-pathways

Building and analyzing residue interaction networks with cofactors (includes tutorial).

Language: Python - Size: 250 KB - Last synced at: about 2 years ago - Pushed at: about 4 years ago - Stars: 7 - Forks: 6

Ladme/groan_rs

Gromacs Analysis Library for Rust

Language: Rust - Size: 24.9 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 5 - Forks: 0

ToruNiina/Coffee-mill

Molecular Dynamics Trajectory Analysis Tools

Language: C++ - Size: 832 KB - Last synced at: 15 days ago - Pushed at: 18 days ago - Stars: 5 - Forks: 0

pedrojuanbj/MLTSA

Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models.

Language: Jupyter Notebook - Size: 497 MB - Last synced at: over 1 year ago - Pushed at: almost 3 years ago - Stars: 5 - Forks: 5

emleddin/comp-chem-website

A Jekyll website for the research guides--UNIX, AMBER, Analysis, and R.

Language: CSS - Size: 30.8 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 4 - Forks: 0

Ladme/minitpr

Library for Reading Gromacs TPR Files

Language: Rust - Size: 3.39 MB - Last synced at: 28 days ago - Pushed at: 5 months ago - Stars: 3 - Forks: 0

zwpku/colvars-finder

A package to find collective variables of dynamical systems by training neural networks

Language: Python - Size: 19.2 MB - Last synced at: 10 days ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0

Ladme/gorder

Calculate lipid order parameters from Gromacs simulations

Language: Rust - Size: 333 MB - Last synced at: about 10 hours ago - Pushed at: about 11 hours ago - Stars: 2 - Forks: 0

kirchners-manta/conan

CONAN is a tool to generate carbon and boron nitride structures, and to analyze molecular dynamics trajectories composed of a liquid at solid interfaces.

Language: Python - Size: 67.4 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 2 - Forks: 3

lillux/morphoscanner

A library for the Analysis of Molecular Dynamics Simulations of Self Assembling Peptides. Started during an internship at CNTE, Niguarda Hospital, Milan

Language: Jupyter Notebook - Size: 68.4 MB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0

faris-k/ML-MD-SPE

Repository for my senior design project/thesis code

Language: Jupyter Notebook - Size: 56.3 MB - Last synced at: almost 2 years ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 0

mandadapu-group/pyglasstools

A Python module for performing data analysis of atomistic trajectories relevant for glasses and supercooled liquids.

Language: C++ - Size: 3.84 MB - Last synced at: 3 months ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

bslgroup/Spike_Protein

Language: Tcl - Size: 30.1 MB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 3

mir-group/surfator

"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).

Language: Python - Size: 55.7 KB - Last synced at: about 1 year ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 0

CTCMS-UQ/dofulator

Degrees of freedom calculator for rigid and semi-rigid molecules

Language: C - Size: 285 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

2253shubham/2PT-for-isotherms

Two Phase Thermodynamic (2PT) Method to compute adsorption isotherms

Language: Python - Size: 89.8 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

Ladme/gcenter

Center Any Group in a Gromacs Trajectory

Language: Rust - Size: 19.8 MB - Last synced at: 4 days ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

mhellstr/lionanalysis

Reactive molecular dynamics trajectory analysis

Language: C++ - Size: 26.3 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

Lei-Lei-alpha/fishmol

A python molecular dynamics data analysis tool.

Language: Python - Size: 16.6 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

kkempfer/easylammps

A user-friendly Python package to manipulate input and output files of LAMMPS molecular dynamics code. One Python class per LAMMPS file type. Include conversion into pandas DataFrame.

Language: Python - Size: 22.4 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0