Paketti: python3-parmed (4.3.1+dfsg-1)

[ Source: parmed  ]

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.

Muut pakettiin python3-parmed liittyvät paketit

• dep: libc6 (>= 2.38)

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

• dep: libgcc-s1 (>= 3.0)

  GCC:n apukirjasto

• dep: libstdc++6 (>= 5.2)

  GNU standardi C++ -kirjasto, versio 3

• dep: python3

  interactive high-level object-oriented language (default python3 version)

  dep: python3 (<< 3.14)

  dep: python3 (>= 3.13~)

Imuroi python3-parmed

Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	18,247.1 kt	35,266.0 kt	[tiedostoluettelo]
arm64	18,244.4 kt	35,274.0 kt	[tiedostoluettelo]
ppc64el	18,246.3 kt	35,274.0 kt	[tiedostoluettelo]