mrshirts Goto Github PK

addition-shirts-groupmeeting

A simple repo demonstrating the use of Travis CI and Readthedocs for the Shirts group meeting

alchemical-analysis

alchemlyb

the simple alchemistry library

article_templates

Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)

bayes1_manuscript

Manuscript for first paper on process using Bayesian inference to fully automate classical mechanics force field parameterization

cg_openmm

Tools to build coarse grained models and perform simulations with OpenMM

checkensemble

This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.

conditional-flow-matching

Conditional Flow Matching: Simulation-Free Dynamic Optimal Transport

cphmd-tutorial

Github repository for the LiveCoMS tutorial of the continuous constant pH molecular dynamics method

foldamers

Tools to model folding and evaluate thermodynamic properties for polymers and oligomers

freesolv

Experimental and calculated small molecule hydration free energies

gohugo-theme-ananke

Ananke: A theme for Hugo Sites

gromos_tutorial_livecoms

hugobasicexample

Example site to use with Hugo & Hugo Themes

intermol

Conversion tool for molecular simulations

jced_fomms_manuscript

journal_information

Information and documents supporting the work of the Living Journal of Computational Molecular Sciences (LiveCoMS)

lambda_metad_question

learned-replica-exchange

Skipping the replica exchange ladder with normalizing flows

livecomsjournal.github.io

GitHub Pages site for Living Journal of Computational Molecular Science

matlab-kinetic-modeling

mbar_cyclohexane_test_bed

mbar_itic

Merging the MBAR and ITIC methodologies to optimize a TraPPE force switch model

mbar_lj_two_states

mbar_sampling_lj_methane

This repository is designed to compare the MBAR results that are obtained for the Lennard-Jones representation of methane using configurations from 92 states and from just a single state.

open-forcefield-data

Datasets for open forcefield parameterization and development

open-forcefield-group

For discussing and aggregating data for force field development

open-forcefield-group.github.io

:triangular_ruler: A flexible two-column Jekyll theme. Perfect for personal sites, blogs, and portfolios hosted on GitHub or your own server.

open-forcefield-tools

Tools for open forcefield development

openff_bilayer