Tri-Adenylate mixed-flexibility demonstration
收藏simtk.org2008-07-09 更新2025-03-27 收录
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https://simtk.org/projects/tri-adenylate-demo
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资源简介:
The adenylate_mobilities program was written by Chris Bruns to demonstrate molmodel's ability to select any bond in the molecule and set its bond mobility to Free, Torsion, or Rigid. Free means there are no constraints (similar to a conventional Molecular Mechanics analysis). Torsion means that the bond length and bond angles are fixed, but the dihedral angle about the bond is free to change. Rigid means that dihedral, angles, and bond length are all fixed. Some users may wish to set all bonds in a structural domain or subunit to Rigid. <br/><br/>This project includes the following software/data packages: <br/> <ul> <li> <a href="https://simtk.org/frs?group_id=318#pack_476">adenylate_mobilities.cpp </a> : Program file for tri-adenylates mixed flexibility demonstration. It also includes the pdb file and vmd set up file for the viewing resulting simulation in vmd. </li> </ul>
腺苷酸迁移性程序由Chris Bruns编写,旨在展示molmodel的选区任意分子键并设置其键迁移性为自由、扭转或刚性的能力。自由意味着无任何约束(类似于传统的分子力学分析)。扭转意味着键长和键角固定,但围绕键的扭转角可自由改变。刚性意味着扭转角、键角和键长均固定。部分用户可能希望将结构域或亚基中的所有键设置为刚性。本项目中包含以下软件/数据包:
<ul>
<li><a href="https://simtk.org/frs?group_id=318#pack_476">adenylate_mobilities.cpp</a>:三腺苷酸混合灵活性演示的程序文件。同时包含用于在vmd中查看结果模拟的pdb文件和vmd设置文件。</li>
</ul>
提供机构:
SimTK



