cmake$AMBER_PREFIX/amber24_src\-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber24\-DCOMPILER=GNU\-DMPI=FALSE\-DCUDA=FALSE\-DINSTALL_TESTS=TRUE\-DDOWNLOAD_MINICONDA=FALSE -DUSE_CONDA_LIBS=TRUE\-DPYTHON_INCLUDE_DIR=$(python3 -c"from distutils.sysconfig import get_python_inc; print(get_python_i...
1. 1 通过Conda (Minconda3)进行安装AmberTools这个开源免费的工具; 官网给出: 通过Conda (Minconda3)进行安装AmberTools 这种方法可行,但是因为地区的限制,官网给出的方法小白照着弄的报错率高达90% 1.2 通过访问官网https://ambermd.org/ 来访问,从而获取官网提供的安装包; 这种方式可以获得AmberTools 22 | ...
# brew install conda #如果没有输出conda的版本信息，执行这一步安装conda # conda create --name...
如果只用AmberTools，建议用conda安装，可以省很多麻烦 conda create --name AmberTools22 conda activat ...
Ambertools与acpype常用于构建小分子或非标准残基的拓扑文件，本文的安装指南适用于Linux系统或Windows子系统。对于使用GROMACS的用户而言，conda提供的Ambertools版本足以满足日常需求，安装过程简便，因此未选择手动编译安装。若需安装并行版本或GPU加速版的amber，需自行下载源码并手动编译，这需要具备C、C++、...
MNT: Re-rendered with conda-build 24.1.2, conda-smithy 3.32.0, and co… Mar 20, 2024 conda-forge.yml add cuda Jun 13, 2024 Repository files navigation README License About ambertools-feedstock Feedstock license: BSD-3-Clause Home: http://ambermd.org/AmberTools.php Package license: GPL-...
But I don't know how to get cuda compilers from conda-forge, or whether or not one wants/needs to have several builds that depend on the SM value for the hardware being used. One could build cpptraj only from Dan Roe's github.com/amber-md/cpptraj. This would avoid problems with ...
conda install --file $AMBERHOME/AmberTools/src/python_requirement.txt 4. 编译AMBER: 先安装串行,再安装并行,最后加入gpu。 第一次进行configure的时候会检查补丁,推荐安装补丁。 5.1 编译串行版本 cd $AMBERHOME ./configure --with-python /root/anaconda3/bin/python gnu make install # Testing make test...
Ubuntu18中安装cupy报错 环境介绍 ubuntu18 python3.6 cuda10.1(安装的多版本cuda,软连接为cuda10.1版本) 在conda中新建环境后安装cupy 具体问题 跑程序的时候需要用到cupy库用于加速numpy运算。 在官网上找到安装命令,个人比较习惯使用pip安装,本机的cuda版本是10.1,所以就使用pip install cupy-cuda101命...Win...
Create a new Conda environment named "Ambertools-OpenMM-MD " (noly run this for the 1st time) conda create -n Ambertools-OpenMM-MD python=3.7 Activate the new environment conda activate Ambertools-OpenMM-MD In the new environment, install jupyter notebook (only run this for the 1st time...