Package: wnpp Owner: Andrius Merkys <mer...@debian.org> Severity: wishlist
* Package name : parmed Version : 3.4.3 Upstream Author : Dwight Mcgee, Bill Miller III, and Jason Swails * URL : https://parmed.github.io/ParmEd/html/index.html * License : GPL-2+ Programming Lang: Python 3 Description : 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 you can incorporate into your own Python scripts and programs, and a GUI/CLI pair of programs that provide a means to quickly perform various modifications to chemical systems for rapid prototyping. The API also provides bindings to the OpenMM library, permitting you to carry out full molecular dynamics investigations using ParmEd on high-performant hardware, like AMD and NVidia GPUs. To be maintained inside DebiChem Team.
