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

[ Pakiet źródłowy: 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.

Inne pakiety związane z python3-parmed

• dep: libc6 (>= 2.38)

  Biblioteka GNU C: biblioteki współdzielone
  również pakiet wirtualny udostępniany przez libc6-udeb

• dep: libgcc-s1 (>= 3.0)

  Biblioteka wspomagająca GCC

• dep: libstdc++6 (>= 5.2)

  Standardowa biblioteka GNU C++, wersja 3

• dep: python3

  Interaktywny, wysokopoziomowy i obiektowy język programowania (domyślna wersja Python 3)

  dep: python3 (<< 3.14)

  dep: python3 (>= 3.13~)

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Architektura	Rozmiar pakietu	Rozmiar po instalacji	Pliki
amd64	18 247,1 KiB	35 266,0 KiB	[lista plików]
arm64	18 244,4 KiB	35 274,0 KiB	[lista plików]
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