Pinned Repositories
100-Days-Of-ML-Code
100 Days of ML Coding
advanced-data-mining-project
Community Detection on Higher-Order Networks: Identifying Patterns in US Air Traffic
Advanced-Density-Peaks
analysis
Trajectory analysis tool for Tinker & Gromacs & Amber
anncolvar
Collective variables by artificial neural networks
ASPH-Code
data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials properties
awesome-community-detection
A curated list of community detection techniques.
GROMACS
Tools, tutorials, and wiki for GROMACS
MD-TASK
Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
surf
calculates instantaneous liquid interfaces according to Willard, AP; Chandler, D; J. Phys. Chem. B, 2010, 114 (5), pp 1954–1958
NKM-ML's Repositories
NKM-ML/CaveResearch
Calculating Franck-Condon Factors
NKM-ML/g_spec
NKM-ML/gromacs-scripts
A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.
NKM-ML/gromacs_analysis
GROMACS in-house post-analysis code
NKM-ML/kirkwood-buff
Jupyter Notebook examples of Kirkwood-Buff integrals
NKM-ML/PSAnalysisTutorial
Examples and data for performing path similarity analysis (PSA).
NKM-ML/trappeua
GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
NKM-ML/void-graph
VoID Linked Data graph diagram displayed using JavaScript and SVG