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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/>.

Release History

Release History

1.4

This version

History Node

TODO: Figure out how to actually get changelog content.

Changelog content for this version goes here.

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1.3

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Changelog content for this version goes here.

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1.2.2

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Changelog content for this version goes here.

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1.2.1

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Changelog content for this version goes here.

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1.2

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TODO: Figure out how to actually get changelog content.

Changelog content for this version goes here.

Donec et mollis dolor. Praesent et diam eget libero egestas mattis sit amet vitae augue. Nam tincidunt congue enim, ut porta lorem lacinia consectetur. Donec ut libero sed arcu vehicula ultricies a non tortor. Lorem ipsum dolor sit amet, consectetur adipiscing elit.

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Download Files

Download Files

TODO: Brief introduction on what you do with files - including link to relevant help section.

File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
placevent-1.4.tar.gz (2.2 MB) Copy SHA256 Checksum SHA256 Source Oct 9, 2013

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