但最近,发现Vina1.2.3版本已经有Windows版本供下载,在此也补充一下Vina 1.2.3 Windows OS预安装版的使用方法。 1b.从网站上下载“vina_1.2.3_windows_x86_64”预编译版程序。 2b.打开cmd或同类型的命令交互界面(e.g. PowerShell, Anaconda...),输入以下命令将“vina_1.2.3_windows_x86_64”重新命名为“v...
Installing MGLTools Double click on the download file. It will ask to accept the agreement followed by the location to install MGLTools. Accept the agreement and select an appropriate drive and folder to install. 安装时,安装文件放在英文路径否则会报错 安装的过程中下载vina http://vina.scripps.edu...
set Path="%Path%;%ProgramFiles(x86)%\The Scripps Research Institute\Vina"setLocal EnableDelayedExpansion for %%i in (".\ligand*.pdbqt") do (set outDir="basename_%%~ni"mkdir ".\!outDir!"vina --config ".\conf.txt" --ligand "%%~dpnxi" --out "!outDir!\out%%~xi" --lo...
Installing MGLTools Double click on the download file. It will ask to accept the agreement followed by the location to install MGLTools. Accept the agreement and select an appropriate drive and folder to install. 安装时,安装文件放在英文路径,否则会报错 安装的过程中下载vina http://vina.scripps.e...
推荐用DOCK 6。百度搜索【蛋白/核酸/多肽-小分子对接(DOCK6)】计算教程，用浏览器访问，不用安装软件...
AMDock:AssistedMolecularDocking with Autodock4 and Autodock Vina AMDock (Assisted Molecular Docking) is a user-friendly graphical tool to assist in the docking of protein-ligand complexes using Autodock-Vina or AutoDock4. This tool integrates several external programs for processing docking input fi...
$wcl.DownloadFile($Url, "$env:TEMP\boost.exe") Start-Process -Wait -FilePath "$env:TEMP\boost.exe" "/SILENT","/SP-","/SUPPRESSMSGBOXES" cd .\build\windows .\compile.bat 0 comments on commit 5289b9c Please sign in to comment. Footer...
Virtual (computational) screening is an increasingly important tool for drug discovery. AutoDock is a popular open-source application for performing molecular docking, the prediction of ligand-receptor interactions. AutoDock is a serial application, thou
1、 在Windows中执行任务 新建一个批量处理文件vina_vs.bat,写入以下内容: @echo off for /r specs_50\pdbqt %%f in (*.pdbqt) do vina --ligand %%f --config config.txt echo “Docking complete!” 使用者应根据实际情况,修改文件中/r后面的specs_50\pdbqt为要筛选的化合物的PDBQT输入文件所在目录。
三、 AutoDock Vina 在 Mac 上的安装 使用Homebrew 安装 下载并安装 AutoDock Vina 1.2.3 测试AutoDock Vina 四、 AutoDock Tools 在 Windows 上的安装 下载AutoDock Tools 安装包 安装AutoDock Tools 五、分子对接模拟的操作步骤 5.1 创建配体 pdbqt 文件 5.2 创建受体(柔性和刚性)pdbqt 文件 5.3 创建 Grid ...