パッケージ: python3-parmed (4.2.2+dfsg-3)
python3-parmed に関するリンク
Debian の資源:
parmed ソースパッケージをダウンロード:
メンテナ:
外部の資源:
- ホームページ [parmed.github.io]
類似のパッケージ:
parameter and topology file editor and molecular mechanical simulator
ParmEd is a package designed to facilitate creating and easily manipulating molecular systems that are fully described by a common classical force field. Supported force fields include Amber, CHARMM, AMOEBA, and several others that share a similar functional form (e.g., GROMOS).
ParmEd is capable of reading and writing to a wide array of different file formats, like the Amber topology and coordinate files, CHARMM PSF, parameter, topology, and coordinate files, Tinker parameter, topology, and coordinate files, and many others. The expressive central data structure (the 'Structure' class) makes it easy to quickly and safely manipulate a chemical system, its underlying topology, and force field parameters describing its potential energy function.
There are two parts of ParmEd -- a documented API that one can incorporate into their own Python scripts and programs, and a GUI/CLI pair of programs that provides a means to quickly perform various modifications to chemical systems for rapid prototyping.
The API also provides bindings to the OpenMM library, permitting one to carry out full molecular dynamics investigations using ParmEd on high-performant hardware, like AMD and NVidia GPUs.
その他の python3-parmed 関連パッケージ
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- dep: libc6 (>= 2.14) [amd64]
- GNU C ライブラリ: 共有ライブラリ
以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
- dep: libc6 (>= 2.17) [amd64 以外]
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- dep: libgcc-s1 (>= 3.0)
- GCC 共有ライブラリ
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- dep: libstdc++6 (>= 5.2)
- GNU 標準 C++ ライブラリ v3
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- dep: python3
- 対話式の高レベルオブジェクト指向言語 (デフォルト python3 バージョン)
- dep: python3 (<< 3.12)
- dep: python3 (>= 3.11~)