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Placevent solvent placement software

Project description

Placevent - 3D-RISM-based solvent and ion placement software created by Daniel Sindhikara, 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

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

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

TUTORIAL: See my website: 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 <>.

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Filename, size & hash SHA256 hash help File type Python version Upload date
placevent-1.4.tar.gz (2.2 MB) Copy SHA256 hash SHA256 Source None Oct 9, 2013

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