sukritsingh

perses

Experiments with expanded ensembles to explore chemical space

mdtraj

An open library for the analysis of molecular dynamics trajectories

bestiary

Editable creature database for Dungeons and Dragons 5e

cardsReader

CARDS-Reader: Methods to analyze CARDS data

compchem-class

compchem class materials for Yuanqing Wang

congress-first-said

(In development) Tweets when words are published for the first time in the congressional record

covid19-dataviz

Adventures and experiments in visualizing covid19 case/death/vaccination data

enspara

Modeling molecular ensembles with scalable data structures and parallel computing

ipmapper

Generate a png map given a list of IP addresses (not included)

massively-parallel-simulations

Notebooks and materials for chapter on "Massively Parallel Simulations"

sukritsingh/massively-parallel-simulations

Notebooks and materials for chapter on "Massively Parallel Simulations"

sukritsingh/cardsReader

CARDS-Reader: Methods to analyze CARDS data

sukritsingh/bestiary

Editable creature database for Dungeons and Dragons 5e

sukritsingh/compchem-class

compchem class materials for Yuanqing Wang

sukritsingh/congress-first-said

(In development) Tweets when words are published for the first time in the congressional record

sukritsingh/covid19-dataviz

Adventures and experiments in visualizing covid19 case/death/vaccination data

sukritsingh/enspara

Modeling molecular ensembles with scalable data structures and parallel computing

sukritsingh/experiments-binding-affinity

sukritsingh/inhibitor_combinations

sukritsingh/ipmapper

Generate a png map given a list of IP addresses (not included)

sukritsingh/kinodata

Collection of scripts / notebooks to reliably select datasets

sukritsingh/sukritsingh.github.io

sukritsingh/gmx-ligand-dissociation-metaD

Input files for setup and running metadynamics simulations for ligand dissociation

sukritsingh/grimoire

A searchable and editable spell list for the d20 5e SRD

sukritsingh/kinoml

Structure-informed machine learning for kinase modeling

sukritsingh/openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

sukritsingh/openmm-cookbook

Proof-of-concept for the OpenMM Cookbook

sukritsingh/openmm-plumed

OpenMM plugin to interface with PLUMED

sukritsingh/pdbfixer

PDBFixer fixes problems in PDB files

sukritsingh/pdbwords

Printing text using protein structures

sukritsingh/Probabilistic-Programming-and-Bayesian-Methods-for-Hackers

aka "Bayesian Methods for Hackers": An introduction to Bayesian methods + probabilistic programming with a computation/understanding-first, mathematics-second point of view. All in pure Python ;)

sukritsingh/Sampling-Uncertainty

Best Practices article intended for LiveCoMS

sukritsingh/swc-washu

sukritsingh/symmetric-estimator

Estimator for nonequilibrium averages for symmetric protocols, in which forward and reverse processes are identical