Ascalaph Designer is a
computer program
A computer program is a sequence or set of instructions in a programming language for a computer to Execution (computing), execute. Computer programs are one component of software, which also includes software documentation, documentation and oth ...
for general purpose
molecular modelling
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials sci ...
for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling
ORCA
The orca or killer whale (''Orcinus orca'') is a toothed whale belonging to the oceanic dolphin family, of which it is the largest member. It is the only extant species in the genus '' Orcinus'' and is recognizable by its black-and-white ...
,
NWChem,
Firefly
The Lampyridae are a family of elateroid beetles with more than 2,000 described species, many of which are light-emitting. They are soft-bodied beetles commonly called fireflies, lightning bugs, or glowworms for their conspicuous production ...
,
CP2K
CP2K is a freely available ( GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It prov ...
and
MDynaMix
. The
molecular mechanics calculations cover model building, energy optimizations and
molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of th ...
.
Firefly
The Lampyridae are a family of elateroid beetles with more than 2,000 described species, many of which are light-emitting. They are soft-bodied beetles commonly called fireflies, lightning bugs, or glowworms for their conspicuous production ...
(formerly named PC GAMESS) covers a wide range of
quantum chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...
methods. Ascalaph Designer is
free and open-source software
Free and open-source software (FOSS) is a term used to refer to groups of software consisting of both free software and open-source software where anyone is freely licensed to use, copy, study, and change the software in any way, and the source ...
, released under the
GNU General Public License, version 2 (GPLv2).
Key features
Uses
See also
*
List of software for molecular mechanics modeling
*
Molecular design software
*
Molecule editor
*
Abalone
Abalone ( or ; via Spanish , from Rumsen ''aulón'') is a common name for any of a group of small to very large marine gastropod molluscs in the family Haliotidae. Other common names are ear shells, sea ears, and, rarely, muttonfish or mutto ...
References
External links
*
SourceForgeTwitter
{{Chemistry software
Computational chemistry software
Free science software
Molecular modelling software
Molecular dynamics software