slochower

Pinned Repositories

pAPRika
Advanced toolkit for binding free energy calculations
Language:Python31 7 9514
bundles
Language:Shell1 2 11
host-guest-benchmarks
Host-guest structures for binding free energy benchmarks
Language:Python3 2 61
manubot
The manuscript bot for automated scholarly publishing
Language:Python0 2 00
nonequilibrium-master
Nonequilibrium kinetic modeling of amino acid rotary motors
Language:Jupyter Notebook1 2 191
openforcefield
Open Forcefield Group tools
Language:Jupyter Notebook0 2 00
smirnoff-host-guest
Host-guest binding calculations with the SMIRNOFF99Frosst force field
Language:Jupyter Notebook2 3 100
smirnoff-host-guest-simulations
Host-guest binding free energy calculations (mostly setup and analysis) using SMIRNOFF99Frosst.
Language:Jupyter Notebook1 2 33
SymmetryBreaking
Solving the diffusion equation for torsional motion
Language:Python2 2 00
synthetic-motors
Language:Jupyter Notebook2 2 22

slochower's Repositories

slochower/host-guest-benchmarks
Host-guest structures for binding free energy benchmarks
Language:Python3 2 61
slochower/protein-ligand-benchmarks
Protein-ligand benchmarks for free energy calculations
Language:Jupyter Notebook1 3 02
slochower/smirnoff-host-guest-manuscript
Language:HTML1 2 292
slochower/smirnoff-host-guest-simulations
Host-guest binding free energy calculations (mostly setup and analysis) using SMIRNOFF99Frosst.
Language:Jupyter Notebook1 2 33
slochower/zotero-manubot
Link Zotero to Manubot to quickly generate formatted bibliographies from your Zotero library
Language:Python1 2 01
slochower/openforcefield
Open Forcefield Group tools
Language:Jupyter Notebook0 2 00
slochower/academic-kickstart
Easily create a beautiful website using Academic and Hugo
Language:TeX2 8
slochower/catalog
Catalog of made with Manubot manuscripts
Language:Python1 0
slochower/cpdetect
Change Point detection
Language:Python2 0
slochower/cpptraj
Biomolecular simulation trajectory/data analysis.
Language:C++0 0
slochower/cv
My curriculum vitae
Language:TeX2 0
slochower/femto
A comprehensive toolkit for predicting free energies
slochower/gufe
grand unified free energy by OpenFE
slochower/hugo-academic
The website builder for Hugo. Build and deploy a beautiful website in minutes :rocket:
Language:HTML2 0
slochower/meta-review
Manuscript describing the Deep Review Collaborative Workflow and Manubot System
Language:Jupyter Notebook2 0
slochower/openfe
The Open Free Energy toolkit
Language:Python
slochower/openforcefield.org
Hugo website source for openforcefield.org
Language:CSS2 0
slochower/paprika-feedstock
A conda-smithy repository for paprika.
Language:Shell1 01
slochower/paprika-kcl
A playground for binding free energy calculations with pAPRika
Language:Jupyter Notebook2 01
slochower/ParmEd
Parameter/topology editor and molecular simulator
Language:Python0 0
slochower/rootstock
Clone me to create your manuscript
Language:HTML2 0
slochower/SAMPL7
Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges
Language:Jupyter Notebook1 0
slochower/samplchallenges.github.io
Information on the Statistical Assessment of the Modeling of Proteins and Ligands (SAMPL) series of blind prediction challenges for computational chemistry
Language:CSS2 0
slochower/Scientific-Paper
Language:TeX
slochower/smirnoff-host-guest-overleaf
Language:TeX2 0
slochower/smirnoff-host-guest-simulations-data
Setup information for the first run at host-guest simulations using SMIRNOFF99Frosst.
Language:Python2 01
slochower/SMIRNOFF99Frosst-manuscript
Language:CSS2 0
slochower/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Language:Python
slochower/ti-mbar-checks
Language:Python1 0
slochower/try-manubot
A repository to practice contributing to a Manubot manuscript
Language:HTML2 0