Placevent溶剂放置软件
placevent的Python项目详细描述
placevent-基于三维rism的溶剂和离子放置软件，由daniel sindhikara创建，sindhikara@gmail.com Placevent公司 该程序设计用于自动放置显式溶剂原子/离子 关于3D-RISM数据。placevent与amber.dx文件和mdf.h5文件兼容。
算法的详细说明如下： Placevent：一种预测显式溶剂原子分布的算法——A在HIV-1蛋白酶和F-ATP合酶中的应用 Daniel J.Sindhikara、Norio Yoshida、Fumio Hirata http://dansindhikara.com/Software/Entries/2012/6/22_Placevent_New.html
如果你有numpy，这个包应该是开箱即用的。如果你有问题请联系我。 这个包需要numpy。 此包需要grid.py。
示例： 请参阅测试/1l2y/以获取示例/测试 在该目录中，运行test.sh以查看本地安装是否与引用输出匹配。
教程： 查看我的网站：http://dansindhikara.com/Tutorials/Entries/2012/1/1_Using_3D-RISM_and_PLACEVENT.html 作为教程。
g（r）u 0印在占领栏 g（r）i打印在beta列中
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/>.
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