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.

Files for placevent, version 1.4
Filename, size File type Python version Upload date Hashes
Filename, size placevent-1.4.tar.gz (2.2 MB) File type Source Python version None Upload date Hashes View

Supported by

Pingdom Pingdom Monitoring Google Google Object Storage and Download Analytics Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page