conda install gromacs=2023.3=nompi_cuda_h6303bc7_3 -c conda-forge
cmake .. -DGMX_BUILD_OWN_FFTW=ON \ -DGMX_GPU=CUDA \ -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-12.4 \ -DCUDA_INCLUDE_DIRS=/usr/local/cuda-12.4/include \ -DCUDA_CUDART_LIBRARY=/usr/local/cuda-12.4/lib64 \ -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2023 make make check make insta...
你需要找到名为gromacs且版本为2022的包。 使用conda命令安装gromacs2022: 一旦你找到了正确的包名,就可以使用conda命令来安装GROMACS 2022。在终端或命令提示符中输入以下命令: bash conda install -c bioconda gromacs=2022 这里,-c bioconda指定了从bioconda这个conda频道安装GROMACS。如果GROMACS 2022不在默认的conda...
conda install -c conda-forge cp2k #默认安装cp2k-v9.1 复制代码 3）创建CP2K_DATA_DIR目录的...
最近我也在Centos 7集群尝试用conda 的dssp 3.0.0 以使用GROMACS 2022.6 的gmx do_dssp，分享一下...
Conda packages for GROMACS and LAMMPS Install conda First you should install conda. In order to do so execute the commands below: wget -c https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh # on MacOS replace with: # wget -c https://repo.continuum.io...
easy-install.md index.md index.rst install-from-c-library.md install-from-source.md install-gromacs.md install-ipi.md install-lammps.md install-nodejs.md install-tf.1.12.md install-tf.1.14-gpu.md install-tf.1.14.md install-tf.1.8.md install-tf.2.3.md install-tf.2.8.md model nvnmd te...
3.6.1 (安装Anaconda自带的,不是Mac系统自带的python2.7.10版本) 2.开始安装 conda install mayavi...
install build-conda.md easy-install-dev.md easy-install.md index.md index.rst install-from-c-library.md install-from-source.md install-gromacs.md install-ipi.md install-lammps.md install-nodejs.md install-tf.1.12.md install-tf.1.14-gpu.md install-tf.1.14.md install-tf.1.8.md install-tf...