Ascalaph Designer is a
computer program
A computer program is a sequence or set of instructions in a programming language for a computer to execute. Computer programs are one component of software, which also includes documentation and other intangible components.
A computer program ...
for general purpose
molecular modelling 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 taxon, extant species in the genus ''Orcinus'' and is recognizable by its black ...
,
NWChem
NWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality.
It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. ...
,
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 and
MDynaMix
Molecular Dynamics of Mixtures (MDynaMix) is a computer software package for general purpose molecular dynamics to simulate mixtures of molecules, interacting by AMBER- and CHARMM-like Force field (chemistry), force fields in periodic boundary cond ...
. 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 the ...
.
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
This is a list of computer programs that are predominantly used for molecular mechanics calculations.
See also
*Car–Parrinello molecular dynamics
*Comparison of force-field implementations
*Comparison of nucleic acid simulation software
* ...
*
Molecular design software Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models ''de novo''.
In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemis ...
*
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 (biology), family Haliotidae. Other common name
In biology, a common name of a taxon o ...
References
External links
*
SourceForgeTwitter
{{Chemistry software
Computational chemistry software
Free science software
Molecular modelling software
Molecular dynamics software