davidlmobley Goto Github PK
Name: David L. Mobley
Type: User
Company: University of California, Irvine
Location: Irvine, CA
Blog: http://www.mobleylab.org
David L. Mobley's Projects
alchemical-analysis
alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
benchmarkset
Benchmark sets for alchemical free energy calculations
conda-recipes
conda build recipes for the Omnia project
drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
gbff
Tools for Bayesian forcefield development
liquidbenchmark
mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
open-forcefield-data
Datasets for open forcefield parameterization and development
open-forcefield-tools
Tools for open forcefield development
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
parmed
Parameter/topology editor and molecular simulator
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.
smarty
SMARTS-based atom typing exploration tool
software-development
A primer on software development best practices for computational chemistry
yank-examples
Examples for use of YANK - getyank.org
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