jeff231li Goto Github PK
Name: Jeffry Setiadi
Type: User
Location: San Diego
Name: Jeffry Setiadi
Type: User
Location: San Diego
Repository containing setup and analysis scripts used in the paper studying the temperature-dependence of adamantanes host-guest binding.
Scripts to perform alchemical ABFE in OpenMM
NAMD files for performing relative solvation free energy
My Udacity C++-NanoDegree Capstone project
Biomolecular simulation trajectory/data analysis.
Systematic force field optimization.
Experimental and calculated small molecule hydration free energies
Implementation of the funnel potential in NAMD and OpenMM
Post-processing of data generated by the GIST (Grid Inhomogeneous Solvation Theory) action in cpptraj
OpenMM files for growing a dummy atom in a host cavity
This repository contains jupyter notebooks to calculate hydration free energies in OpenMM
Example for running GBSA optimization targeting host-guest binding data with OpenFF-Evaluator and ForceBalance
Host-guest structures for binding free energy benchmarks
Ion solvation free energy with spherical boundary conditions
Python code for generating Boresch restraints from MD simulations
MoleculeKit: Your favorite molecule manipulation kit
A physical property evaluation toolkit from the Open Forcefield Consortium.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Calculate the osmotic pressure of NaCl using the OpenMM simulation engine
Advanced toolkit for binding free energy calculations
A conda-smithy repository for paprika.
Repository that contains scripts to generate APR files from Taproom repository in pAPRika
Position dependent diffusivity of a molecule that is under an external harmonic potential
Repository containing setup and analysis scripts used in the paper investigating "high-energy" water in cucurbit[n]uril.
A collection of useful scripts (pre- and post-processing) because I keep forgetting where I kept them
Scripts I used to generate and run SAMPL7 host-guest systems
A place where to share SAMPL9 bCD challenge input files etc.
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.