Gromacs 和orca交互的问题



  • 请问一下,教程里说gromacs和orca交互需要在安装gromacs时加上--with-qmmm-orca。对Linux不是很熟悉,所以想请教一下是在哪个步骤呢。我输入./configure --with-qmmm-orca --without-qmmm-gaussian,系统提示没有那个文件和目录。



  • @shanguren 要到gmx的安装路径下面去configure, 不是在任意地方



  • @Jerkwin 老师您看下
    root@willPC:/home/will/gromacs-2018.1/build# ./configure --with-qmmm-orca --without-qmmm-gaussian
    bash: ./configure: 没有那个文件或目录
    root@willPC:/home/will/gromacs-2018.1/build# cd /home/will/gromacs-2018.1
    root@willPC:/home/will/gromacs-2018.1# ./configure --with-qmmm-orca --without-qmmm-gaussian
    bash: ./configure: 没有那个文件或目录
    root@willPC:/home/will/gromacs-2018.1# ls
    admin cmake CPackInit.cmake INSTALL share
    AUTHORS CMakeLists.txt CTestConfig.cmake README src
    build COPYING docs scripts tests
    root@willPC:/home/will/gromacs-2018.1# cd build
    root@willPC:/home/will/gromacs-2018.1/build# ls
    bin CPackConfig.cmake lib TestCUDA.o
    cmake CPackSourceConfig.cmake Makefile Testing
    CMakeCache.txt CTestTestfile.cmake scripts tests
    CMakeFiles DartConfiguration.tcl share tng
    cmake_install.cmake docs src VersionInfo.cmake
    我分别在一开始安装文件夹和后来的build里输入指令都不行,是指令本身有错误吗



  • @shanguren 弄错了, 是用cmake编译的, 不是用configure, 参考我的编译教程


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