Pinned Repositories
foyer
A package for atom-typing as well as applying and disseminating forcefields
gmso
Flexible storage of chemical topology for molecular simulation
mbuild
A hierarchical, component based molecule builder
analysis
Analysis scripts for molecular dynamics simulations of stratum corneum lipid multilayers.
cg_mapping
Mapping atomistic systems to coarse-grained systems
mbuild_bilayer
Bilayer builder recipe for mBuild.
uppittu11's Repositories
uppittu11/analysis
Analysis scripts for molecular dynamics simulations of stratum corneum lipid multilayers.
uppittu11/cg_bond_calculator
Calculates bonded interactions from atomistic-to-CG mapped trajectories
uppittu11/cg_mapping
Mapping atomistic systems to coarse-grained systems
uppittu11/mbuild_bilayer
Bilayer builder recipe for mBuild.
uppittu11/antefoyer
Antechamber plugin to foyer and support for the GAFF forcefield
uppittu11/bayesian-stats-modelling-tutorial
How to do Bayesian statistical modelling using numpy and PyMC3
uppittu11/d2l-en
Interactive deep learning book with multi-framework code, math, and discussions. Adopted at 500 universities from 70 countries including Stanford, MIT, Harvard, and Cambridge.
uppittu11/ele
A lightweight package with the periodic table of the elements
uppittu11/eos-ff
To organize CER EOS forcefield development.
uppittu11/example-assignment
An example assignment
uppittu11/example-notebooks
Example Analytic Notebooks Created for BigData and SmartCities Class
uppittu11/fast_wrap
A fast script to wrap atoms or molecules into a simulation box using MDTraj as a backend.
uppittu11/forcefield-utilities
MISC Utilities for MoSDeF Forcefields conversion
uppittu11/forcefield_perfluoroethers
uppittu11/foyer
A package for atom-typing as well as applying and disseminating forcefields
uppittu11/GAFF-foyer
uppittu11/glotzerlab-software
Docker image for Glotzer Lab software
uppittu11/gmso
Flexible storage of chemical topology for molecular simulation
uppittu11/gmso-examples
Demonstrating GMSO as a backend for preparing molecular simulation
uppittu11/hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
uppittu11/kaggle_novozymes
uppittu11/lipids
My CG lipids
uppittu11/mbuild
A hierarchical, component based molecule builder
uppittu11/McCabeGroup
McCabe lab repository for ceramide and phospholipid systems
uppittu11/mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
uppittu11/mosdef-workflows
uppittu11/mosdef_cassandra
MoSDeF compatible wrapper for Cassandra Monte Carlo code
uppittu11/msibi
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
uppittu11/Scipy2020-MoSDeF
MoSDeF Poster for Scipy2020
uppittu11/true_lipids
Biological simulation workflow for the TRUE paper {doi}