Differential molecule polarizable force field builder based on DMFF
License: GNU Lesser General Public License v3.0
Differentiable molecular polarizable force field builder based on DMFF. Can automatically generate MPID type force field files for OpenMM with MPID plugin.
DMFF is a python package. Please follow the instructions in DMFF.
mamba create -n dmpolar python=3.10 psi4 gdma pygdma openmm rdkit scipy numba xtb-python crest -c conda-forge# Move to the project root directory
pip install .dmpolar -i input.sdf -n MOL --config config.yaml
React
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
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
Django
The Web framework for perfectionists with deadlines.
Laravel
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.
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
Microsoft
Open source projects and samples from Microsoft.
Google
Google ❤️ Open Source for everyone.
Alibaba
Alibaba Open Source for everyone
D3
Data-Driven Documents codes.
Tencent
China tencent open source team.