Skip to main content

Placevent solvent placement software

Project description

Placevent - 3D-RISM-based solvent and ion placement software created by Daniel Sindhikara, sindhikara@gmail.com Placevent This program is designed to automatically place explicit solvent atoms/ions based on 3D-RISM data. Placevent is compatible with AMBER .dx files and MDF .h5 files.

The details of the algorithm are described in: Placevent: An algorithm for prediction of explicit solvent atom distribution – Awpplication to HIV-1 protease and F-ATP synthase Daniel J. Sindhikara, Norio Yoshida, Fumio Hirata http://dansindhikara.com/Software/Entries/2012/6/22_Placevent_New.html

If you have Numpy, this package should work out of the box. Please contact me if you have problems. This package requires Numpy. This package requires grid.py.

EXAMPLE: Please see the tests/1L2Y/ for examples/tests In that directory, run test.sh to see if your local installation matches the reference output.

TUTORIAL: See my website: http://dansindhikara.com/Tutorials/Entries/2012/1/1_Using_3D-RISM_and_PLACEVENT.html for a tutorial.

g(r)_0 is printed in the occupation column g(r)_i is printed in the beta column

Copyright (C) 2012 Daniel J. Sindhikara

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see <http://www.gnu.org/licenses/>.

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

placevent-1.4.tar.gz (2.2 MB view details)

Uploaded Source

File details

Details for the file placevent-1.4.tar.gz.

File metadata

  • Download URL: placevent-1.4.tar.gz
  • Upload date:
  • Size: 2.2 MB
  • Tags: Source
  • Uploaded using Trusted Publishing? No

File hashes

Hashes for placevent-1.4.tar.gz
Algorithm Hash digest
SHA256 d3cfaaeb716bb49e46f8d5cc8eccc1b7f43596ffef1ba5803a6313a6721751d6
MD5 8c50ac7891414524a91ad2122a7556ec
BLAKE2b-256 2d899fbba6ad038ab133e0202eef260bfaf260d0c124c367b579ec239845b1e2

See more details on using hashes here.

Provenance

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