[ 源代码： votca ]
软件包：votca（2024.2-1 以及其他的）
Molecular dynamics analysis - coarse-graining and charge transport
Versatile Object-Oriented Toolkit for Coarse-Graining Applications (VOTCA) is a modeling package for the analysis of molecular dynamics data, the development of systematic coarse-graining techniques, and methods used for simulating microscopic charge transport in disordered semiconductors.
Numerous molecular dynamics packages, including but not limited to GROMACS, ESPREesSo, and LAMPPS, can be used together with VOTCA.
This package contains user programs for the coarse-graining toolkit (CSG) and excitation transport toolkit (XTP).
其他与 votca 有关的软件包
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- dep: libboost-program-options1.83.0 (>= 1.83.0)
- program options library for C
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- dep: libc6 (>= 2.38)
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
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- dep: libgcc-s1 (>= 3.0)
- GCC 支持库
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- dep: libgomp1 (>= 4.9)
- GCC OpenMP（GOMP）支持库
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- dep: libhdf5-310 (>= 1.14.3)
- HDF5 C runtime files - serial version
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- dep: libhdf5-cpp-310 (>= 1.14.4.3)
- HDF5 - C runtime files - serial version
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- dep: libstdc 6 (>= 14)
- GNU 标准 C 库，第3版
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- dep: libvotca-2024 (>= 2024.2)
- VOTCA molecular dynamics analysis - shared libraries
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- dep: votca-data (= 2024.2-1)
- VOTCA molecular dynamics analysis - basis sets and scripts
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- rec: python3
- 交互式高级面向对象语言（默认 python3 版本）
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- sug: votca-tutorials
- VOTCA molecular dynamics analysis - tutorials