Skip to main content

ddx continuum solvation library

Project description

ddX

General information

ddX is an open-source software package for continuum solvation models based on the domain decomposition paradigm. It contains a common interface for the three different methods ddCOSMO, ddPCM and ddLPB for the numerical solution to the COSMO, PCM and LPB solvation models. ddX computes for these methods the electrostatic contribution to the solvation energy, the corresponding contribution to the forces and/or the contribution to the Fock- or DFT Kohn-Sham-matrix. Using the common interface, all three methods are accessible from a host-code that is used to model the solute and which can be on the level of QM, QM/MM, polarizable MM or MM, or as a standalone application.

Documentation

The code is documented through the Doxygen, visit the ddX-documentation.

License

ddX: an open-source software package for continuum solvation models based on the domain decomposition paradigm.

Copyright (c) 2022 The ddX Developers.

ddX is free software; you can redistribute it and/or modify it under the terms of the LGPL-3.0 License.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

pyddx-0.0.3.tar.gz (221.9 kB view details)

Uploaded Source

File details

Details for the file pyddx-0.0.3.tar.gz.

File metadata

  • Download URL: pyddx-0.0.3.tar.gz
  • Upload date:
  • Size: 221.9 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/4.0.1 CPython/3.9.15

File hashes

Hashes for pyddx-0.0.3.tar.gz
Algorithm Hash digest
SHA256 c44aa389b4352b0f126d8f4cc7506c33e506ce06e9ec1b967a0e2ce7cbbe45c9
MD5 b03bf683fbe72a8bd01d430a78d6e47f
BLAKE2b-256 c19354c95aef65b2dd1d89afda466bf2c6ff4c3d4e308f147ec4998efe586d28

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page