# 使用 Homebrew, apt, dnf, zypper 安装 votca 查看 votca 的安装路径、可执行文件、元数据以及面向 AI 代理工作流的安全说明。 ## 安装 ```sh sudo av install brew:votca ``` 其他安装命令: ### macOS - Homebrew (100%): ```sh brew install votca ``` 证据: local Homebrew formula metadata ### Linux - Debian apt (92%): ```sh sudo apt install votca ``` 证据: Debian stable package indexes: votca from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz - dnf (92%): ```sh sudo dnf install votca ``` 证据: Fedora Rawhide package metadata: votca from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst - zypper (92%): ```sh sudo zypper install votca ``` 证据: openSUSE Tumbleweed package metadata: votca from https://download.opensuse.org/tumbleweed/repo/oss/repodata/50b07339cb64c8ed4091bdbabddadc1ff5737b090e478818a195b40d8a3292861a879139b4a3987c31109699fde9fbf4a716367ddf4eef77da75f96e3193d6ed-primary.xml.zst ## 软件包事实 - **软件包键:** brew:votca - **软件包管理器:** Homebrew - **版本:** 2026 - **来源摘要:** Versatile Object-oriented Toolkit for Coarse-graining Applications - **主页:** - **仓库:** - **已生成:** 2026-08-03T19:37:03+00:00 ## 可执行文件 - csg_density (别名) - csg_dlptopol (别名) - csg_dump (别名) - csg_fluctuations (别名) - csg_fmatch (别名) - csg_gmxtopol (别名) - csg_imc_solve (别名) - csg_map (别名) - csg_orientcorr (别名) - csg_part_dist (别名) - csg_partial_rdf (别名) - csg_radii (别名) - csg_reupdate (别名) - csg_sphericalorder (别名) - csg_stat (别名) - csg_traj_force (别名) - xtp_map (别名) - xtp_parallel (别名) - xtp_run (别名) - xtp_tools (别名) ## 安装行为 - Bottle: 不可用 ## 版本和新鲜度 - 页面生成时间: 2026-08-03 - 管理器版本: 2026 ## 项目历史与用法 VOTCA, the Versatile Object-oriented Toolkit for Coarse-graining Applications, is a computational chemistry and materials-simulation suite centered on molecular dynamics analysis, systematic coarse graining, and microscopic charge and exciton transport in disordered semiconductors. The package matters in scientific package collections because it bundles command-line tools and libraries around workflows that are otherwise spread across papers, scripts, and molecular simulation engines: deriving coarse-grained potentials, preparing and analyzing coarse-grained simulations, and mapping atomistic trajectories into electronic-structure and transport calculations. ### 项目历史 VOTCA was introduced in the 2009 Journal of Chemical Theory and Computation paper by Ruehle, Junghans, Lukyanov, Kremer, and Andrienko. That paper framed the project as a unified, modular platform for systematic coarse graining at a time when methods such as iterative Boltzmann inversion, force matching, and inverse Monte Carlo were available but not collected in a common framework for direct comparison and extension. The project evolved from a coarse-graining toolkit into a broader multiscale package. Its documentation describes the CSG component for deriving coarse-grained potentials and analyzing coarse-grained simulations, while the GitHub README describes the current source tree as providing VOTCA-CSG and VOTCA-XTP. The XTP side covers DFT+GW-BSE calculations for excited states, molecular materials with quantum-classical embedding, and electron, hole, and exciton dynamics in atomistic molecular dynamics trajectories. Stewardship has remained academic and research-institutional. The VOTCA manual states that core development is currently taking place at Los Alamos National Laboratory and the Max Planck Institute for Polymer Research in Mainz, with broader project history also tied to Max Planck, Eindhoven University of Technology, and other contributing research groups. ### 采用历史 VOTCA's adoption is documented less as consumer-style download numbers and more through scientific reuse. The original 2009 paper established it as a citable implementation of common bottom-up coarse-graining techniques; later literature extended the package, including a 2015 PLOS ONE article on relative-entropy and optimization-driven coarse-graining methods in VOTCA. The transport and excited-state capabilities broadened the user community beyond classical coarse graining. VOTCA-XTP papers in 2018 and 2020 presented open-source implementations for electronic excitations in complex molecular environments and many-body Green's-function GW/BSE calculations, connecting the package to organic semiconductor and molecular-materials workflows. ### 使用方式 In coarse-graining work, users typically start from atomistic molecular dynamics data, define mappings from atomistic to coarse-grained sites, derive potentials or force-field parameters, evaluate the quality of the resulting model, and then prepare or analyze coarse-grained simulations. VOTCA-CSG provides command-line programs such as mapping, statistics, radial distribution, force matching, and iterative-update tools for those steps. In electronic-structure and transport work, VOTCA-XTP is used to extract electronic properties from molecular configurations and run workflows around charge, energy, and exciton transport. The command-line character of the toolkit makes it friendly to high-performance-computing batch jobs and reproducible simulation pipelines. ### 为什么软件包爱好者会关心 For package maintainers and scientific Unix users, VOTCA is notable because it packages a research-code ecosystem rather than a single executable. Its command-line tools sit between molecular dynamics engines, scripts, and numerical libraries, which is exactly the kind of niche but high-value scientific workflow that benefits from reproducible system packaging. It is also a good example of an academic codebase that has accumulated multiple named subpackages while keeping a shared upstream identity, so package metadata has to describe both the historical coarse-graining role and the newer electronic-structure role without reducing VOTCA to only one of them. ### 时间线 - 2009: VOTCA is presented in JCTC as a unified toolkit for coarse-graining applications. - 2015: Relative entropy and optimization-driven coarse-graining methods are documented as VOTCA advances in PLOS ONE. - 2018: VOTCA-XTP is used for electronic excitations in complex molecular environments. - 2020: VOTCA-XTP is presented for many-body Green's-function GW/BSE excited-state calculations. - 2020s: Core development is documented at Los Alamos National Laboratory and the Max Planck Institute for Polymer Research. ### Related projects - VOTCA workflows commonly relate to molecular dynamics engines and formats such as GROMACS, LAMMPS, DL_POLY, ESPResSo, and HOOMD-blue, which appear in VOTCA documentation and background material as simulation sources or targets. - Within VOTCA, the main related components are VOTCA-CSG for coarse graining and VOTCA-XTP for excited-state and charge/exciton-transport calculations. ### 来源 - - - - - - - - ## 安全说明 narrow executable package without higher-risk signals. - **Geiger 风险:** 绿色 / 低 - narrow executable package without higher-risk signals ## 其他软件包管理器记录 - Debian apt - libvotca-2024 - 2024.2-4: normalized package name match | Debian stable package indexes: libvotca-2024 from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | VOTCA molecular dynamics analysis - shared libraries | https://www.votca.org/ - Debian apt - libvotca-dev - 2024.2-4: normalized package name match | Debian stable package indexes: libvotca-dev from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | VOTCA molecular dynamics analysis - development files | https://www.votca.org/ - Debian apt - votca - 2024.2-4: normalized package name match | Debian stable package indexes: votca from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | Molecular dynamics analysis - coarse-graining and charge transport | https://www.votca.org/ - Debian apt - votca-data - 2024.2-4: normalized package name match | Debian stable package indexes: votca-data from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | VOTCA molecular dynamics analysis - basis sets and scripts | https://www.votca.org/ - Debian apt - votca-tutorials - 2024.2-4: normalized package name match | Debian stable package indexes: votca-tutorials from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | VOTCA molecular dynamics analysis - tutorials | https://www.votca.org/ - Ubuntu apt - libvotca-2023 - 2023-1build2: normalized package name match | Ubuntu 24.04 LTS package indexes: libvotca-2023 from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | VOTCA molecular dynamics analysis - shared libraries | https://www.votca.org/ - Ubuntu apt - libvotca-dev - 2023-1build2: normalized package name match | Ubuntu 24.04 LTS package indexes: libvotca-dev from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | VOTCA molecular dynamics analysis - development files | https://www.votca.org/ - Ubuntu apt - votca - 2023-1build2: normalized package name match | Ubuntu 24.04 LTS package indexes: votca from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | Molecular dynamics analysis - coarse-graining and charge transport | https://www.votca.org/ - Ubuntu apt - votca-data - 2023-1build2: normalized package name match | Ubuntu 24.04 LTS package indexes: votca-data from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | VOTCA molecular dynamics analysis - basis sets and scripts | https://www.votca.org/ - Ubuntu apt - votca-tutorials - 2023-1build2: normalized package name match | Ubuntu 24.04 LTS package indexes: votca-tutorials from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | VOTCA molecular dynamics analysis - tutorials | https://www.votca.org/ - dnf - votca - 2026-3.fc45: normalized package name match | Fedora Rawhide package metadata: votca from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | Versatile Object-oriented Toolkit for Coarse-graining Applications | http://www.votca.org - dnf - votca-bash - 2026-3.fc45: normalized package name match | Fedora Rawhide package metadata: votca-bash from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | Bash completion for VOTCA | http://www.votca.org - dnf - votca-common - 2026-3.fc45: normalized package name match | Fedora Rawhide package metadata: votca-common from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | Architecture independent data files for VOTCA | http://www.votca.org - dnf - votca-common-xtp - 2026-3.fc45: normalized package name match | Fedora Rawhide package metadata: votca-common-xtp from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | Architecture independent data files for xtp parts of VOTCA | http://www.votca.org - dnf - votca-devel - 2026-3.fc45: normalized package name match | Fedora Rawhide package metadata: votca-devel from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | Development headers and libraries for votca | http://www.votca.org - dnf - votca-libs - 2026-3.fc45: normalized package name match | Fedora Rawhide package metadata: votca-libs from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/07190dc5ae9f35ae73866675fed6d95fe6e8d9fe22c9d7cdf85862cb2ed24a4c-primary.xml.zst | Libraries for VOTCA coarse-graining engine | http://www.votca.org ## Combined YAML source View the package source record on GitHub. [combined/votca.yml](https://github.com/mxcl/pkgdb/blob/main/combined/votca.yml) ## 来源 - pkg.so package database - Geiger risk classifier - curated package history - pkgdb category and tag curation - external package-manager database matches - cross-ecosystem install command graph