写在前面:安装MGLtools的目的是为了使用autodocktools中批量.pdb转.pdbqt的功能 安装包 https://ccsb.scripps.edu/mgltools/downloads/选择tar.gz压缩包,因为服务器的系统是 Ubuntu 18.04.2 LTS (GNU/Linux 4.15…
2.4 安装MGLTools 使用wget下载MGLTools安装包 wget -c http://mgltools.scripps.edu/downloads/downloads/tars/releases/REL1.5.6/mgltools_x86_64Linux2_1.5.6.tar.gz tar -xzvf mgltools_x86_64Linux2_1.5.6.tar.gz # 解压缩软件包 cd mgltools_x86_64Linux2_1.5.6 # 进入目录 bash install.sh #...
wget -c http://mgltools.scripps.edu/downloads/downloads/tars/releases/REL1.5.6/mgltools_Linux-x86_64_1.5.6_Installwget -c http://mgltools.scripps.edu/downloads/downloads/tars/releases/REL1.5.6/mgltools_x86_64Linux2_1.5.6.tar.gz以上两种都是64位的 请采纳 谢谢 ...
1. 首先用MGLtools准备蛋白和小分子的坐标文件(pdbqt) 蛋白质:加氢(Add all hydrogens or just non-polar hydrogens. Merge non-polar hydrogens and their charges with their parent carbon atom)、计算电荷(Assign partial atomic charges to the ligand and the macromolecule (Gasteiger or Kollman United At...
4、 vina chmod +x vina_split或者一行命令:chmod +x vina*4、设置环境变量,请参考博文:如何设置环境变量windows 系统中安装 mgltools双击点击二进制文件 mgltools_win32_1.5.6_setup.exe,按提示点击安装即可。安装后,一般会显示在开始菜单和在桌面创建快捷方式。双击使用即可。linux 系统中安装 mgltools1、据实际...
Vina有Windows、Linux、MacOSX等不同系统版本以及源代码。可从这里免费: http://vina.scripps.edu/download.html。 Vina只负责对接计算,它并不提供蛋白大分子和配体小分子的准备功能。该部分功能则由MGLTools来完成。因此,通常也需要安装MGLTools,可从这里免费下载:http://mgltools.scripps.edu/downloads。 下面简单...
Vina 有 Windows 、Linux、MacOSX 等不同系统版本以及源代码。可从这里免费: http://vina.scripps.edu/download.html 。 Vina 只负责对接计算,它并不提供蛋白大分子和配体小分子的准备功能。该部分功能则由MGLTools 来完成。因此,通常也需要安装 MGLTools ,可从这里免费下载:http://mgltools.scripps.edu/download...
domain. This we will do the moment our formats are deemed stable (i.e. not subject to frequent changes). This will do two things: Firstly, anybody can contribute (we provide the tools for free) and any other EFIS manufacturer can use our formats if they so desire, no strings attached....
Linux / Windows/ MacOsX :: DOWNLOADMGLTools:: MORE INFORMATIONCitationPmv Please acknowledge the use of the PMV software that results in any published work, including scientific papers, films and videotapes, by citing the following reference: Michel F. Sanner. Python: A Programming Language for ...
domain. This we will do the moment our formats are deemed stable (i.e. not subject to frequent changes). This will do two things: Firstly, anybody can contribute (we provide the tools for free) and any other EFIS manufacturer can use our formats if they so desire, no strings attached....