Molden is a general molecular and electronic structure processing program.
Major features
* Reads output from the ab initio packages
GAMESS (US)
General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry program. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, t ...
,
Gaussian
Carl Friedrich Gauss (1777–1855) is the eponym of all of the topics listed below.
There are over 100 topics all named after this German mathematician and scientist, all in the fields of mathematics, physics, and astronomy. The English eponymo ...
,
MOLPRO,
PySCF
Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language. The package aims to provide a simple, light-weight and efficient platform for quantum chemis ...
and from semi-empirical packages such as
MOPAC, and supports a number of other formats.
* Displays
molecular orbitals
In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding ...
or
electron density as contour plots or 3D grid plots and output to a number of graphical formats.
* Animates reaction paths and molecular vibrations.
* A
Z-matrix editor.
Molden program has been tested on different platforms, namely Linux, Windows NT, Windows95, Windows2000, WindowsXP, MacOSX, Silicon Graphics IRIX, Sun SunOS and Solaris.
Ambfor, the main force field module of Molden, is an external program that can be initialized from Molden. Ambfor admits protein force field Amber and GAFF (General Amber Force Field). Use of Ambfor is automatic when a protein is studied with Molden. The GAFF force field is used only small molecules. Both Amber and GAFF are based on atomic charges. The differences are largely in computational cost, with GAFF being very expensive.
Molden can read several file formats with crystal information.
See also
*
List of molecular graphics systems
This is a list of notable software systems that are used for visualizing macromolecules.
Key
The tables below indicate which types of data can be visualized in each system:
See also
* Biological data visualization
* Comparison of nucleic ...
*
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
* ...
*
CMBI
The Center for Molecular and Biomolecular Informatics (CMBI) based in Nijmegen (Netherlands) does '' in silico'' research on biomolecules. The facility focusses mainly on protein structure and genomes as well as the small molecule
A mole ...
References
Molden: a pre- and post-processing program for molecular and electronic structures.
MOLDEN Review
Schaftenaar G, Noordik JH. Molden: a pre- and post-processing program for molecular and electronic structures. J Comput Aided Mol Des. 2000 Feb;14(2) 123-134. doi:10.1023/a:1008193805436. PMID: 10721501..
Chemistry software for Linux
Computational chemistry software
Molecular modelling software
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