David L. Mobley (davidlmobley)

davidlmobley

Geek Repo

Company:University of California, Irvine

Location:Irvine, CA

Home Page:http://www.mobleylab.org

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MobleyLab

David L. Mobley's repositories

ParmEd

Parameter/topology editor and molecular simulator

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alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal

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benchmarkset

Benchmark sets for alchemical free energy calculations

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conda-recipes

conda build recipes for the Omnia project

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drug-computing

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

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gbff

Tools for Bayesian forcefield development

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mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

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open-forcefield-data

Datasets for open forcefield parameterization and development

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open-forcefield-tools

Tools for open forcefield development

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openmm

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

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reorder-PDFs

Reorder pages in a PDF which is scanned so that even pages occur first and odds afterwards. Makes pages be in correct order.

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smarty

SMARTS-based atom typing exploration tool

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software-development

A primer on software development best practices for computational chemistry

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yank-examples

Examples for use of YANK - getyank.org

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