[ 源代码： ghemical ]
软件包：ghemical（3.0.0-5 以及其他的）
GNOME molecular modelling environment
Ghemical is a computational chemistry software package written in C++. It has a graphical user interface and it supports both quantum- mechanics (semi-empirical) models and molecular mechanics models. Geometry optimization, molecular dynamics and a large set of visualization tools using OpenGL are currently available.
Ghemical relies on external code to provide the quantum-mechanical calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package (Public Domain), and are included in the package. The MPQC package is used to provide ab initio methods: the methods based on Hartree-Fock theory are currently supported with basis sets ranging from STO-3G to 6-31G**.
其他与 ghemical 有关的软件包
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- dep: libc6 (>= 2.4)
- 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: libgdk-pixbuf2.0-0 (>= 2.22.0)
- GDK Pixbuf library (transitional package)
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- dep: libghemical5v5
- Molecular Modelling Library
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- dep: libgl1
- 发行方中立的 GL 调度库 -- 过时的 GL 支持
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- dep: libglade2-0 (>= 1:2.6.4-2~)
- library to load .glade files at runtime
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- dep: libglib2.0-0 (>= 2.31.8)
- C 例程的 GLib 软件库
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- dep: libglu1-mesa
- Mesa OpenGL utility library (GLU)
- 或者 libglu1
- 本虚包由这些包填实： libglu1-mesa
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- dep: libgtk2.0-0 (>= 2.8.0)
- GTK graphical user interface library - old version
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- dep: libgtkglext1
- OpenGL Extension to GTK+ (shared libraries)
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- dep: liboglappth2
- Oglappth Library
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- dep: libopenbabel7 (>= 3.1.1+dfsg)
- Chemical toolbox library
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- dep: libpango-1.0-0 (>= 1.14.0)
- Layout and rendering of internationalized text
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- dep: libstdc++6 (>= 9)
- GNU 标准 C++ 库，第3版
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- dep: mpqc
- Massively Parallel Quantum Chemistry Program
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- rec: xfonts-100dpi
- 100 dpi fonts for X
- 或者 xfonts-75dpi
- 75 dpi fonts for X
- 或者 xfonts-100dpi-transcoded
- 100 dpi fonts for X (transcoded from ISO 10646-1)
- 或者 xfonts-75dpi-transcoded
- 75 dpi fonts for X (transcoded from ISO 10646-1)