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.
