About: Q (software)

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Q is a computer software package for molecular dynamics (MD) simulation (current release: Q6). Unlike other MD codes, it has specialized since its conception (Marelius et al. 1998) on three specific types of free energy calculations. These calculations are based on the methods: empirical valence bond (EVB), free energy perturbation (FEP), and linear interaction energy (LIE), as well as, more recently, also path integral calculations using the bisection quantum classical path (BQCP) approach.

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rdf:type	Thing software schema:CreativeWork work wikidata:Q386724 Software
rdfs:label	Q (software) (en)
rdfs:comment	Q is a computer software package for molecular dynamics (MD) simulation (current release: Q6). Unlike other MD codes, it has specialized since its conception (Marelius et al. 1998) on three specific types of free energy calculations. These calculations are based on the methods: empirical valence bond (EVB), free energy perturbation (FEP), and linear interaction energy (LIE), as well as, more recently, also path integral calculations using the bisection quantum classical path (BQCP) approach. (en)
foaf:name	Q (en)
foaf:homepage	http://xray.bmc.uu.se/~aqwww/q
name	Q (en)
dcterms:subject	Molecular dynamics software
Wikipage page ID	45088683 (xsd:integer)
Wikipage revision ID	1071298300 (xsd:integer)
Link from a Wikipage to another Wikipage	Electrostatics Path integral formulation Unix Uppsala University Van der Waals force GPLv2 OPLS Nucleic acid Comparison of force field implementations GROMACS GROMOS NAMD Linux MacOS Comparison of software for molecular mechanics modeling Empirical valence bond CHARMM AMBER Cygwin Fortran Molecular dynamics Protein Molecular dynamics software Sweden Free energy perturbation Microsoft Windows Open-source software OpenMM X86 X86-64 Software Solution (chemistry) Solvent Yasara Molecular design software
sameAs	Q (software) Q (software) Q (software)
dbp:wikiPageUsesTemplate	dbt:! dbt:About dbt:Columns-list dbt:Infobox_software dbt:Official_website dbt:Start_date_and_age dbt:URL
author	Johan Åqvist, John Marelius, Paul Bauer, Lynn Kamerlin (en)
developer	Uppsala Molekylmekaniska HB (en) The Q development team at Uppsala University, Sweden (en)
genre	Molecular dynamics simulation (en)
language	English (en)
latest release version	6 (xsd:integer)
license	open source GNU General Public License version 2 (en)
operating system	Linux, macOS, Windows by Cygwin, any other Unix variety (en)
platform	X86 X86-64
programming language	Fortran
has abstract	Q is a computer software package for molecular dynamics (MD) simulation (current release: Q6). Unlike other MD codes, it has specialized since its conception (Marelius et al. 1998) on three specific types of free energy calculations. These calculations are based on the methods: empirical valence bond (EVB), free energy perturbation (FEP), and linear interaction energy (LIE), as well as, more recently, also path integral calculations using the bisection quantum classical path (BQCP) approach. The methods in which the program specializes can return quantitative calculations of the energy balance which occurs in proteins and nucleic acids. It can provide insight into key problems in biochemistry such as, energetic details on parts of the translation mechanism in mitochondrial ribosomes (Lind et al. 2013), or details in enzymatic reactions (Mones et al. 2013), among others. The program is similar to GROMACS in being force-field agnostic, meaning that it provides no force-field, but can rather use common force-fields such as CHARMM, AMBER, OPLS, and GROMOS. The software provides one main utility for molecular dynamics called qdyn, and various subprograms such as qprep (to prepare input files from X-ray coordinates), qfep (to process MD calculations for FEP), and others. (en)
gold:hypernym	Package
prov:wasDerivedFrom	wikipedia-en:Q_(software)?oldid=1071298300&ns=0
page length (characters) of wiki page	4622 (xsd:nonNegativeInteger)
latest release version	6.0
computing platform	X86 X86-64
developer	Uppsala University
genre	Molecular dynamics
license	Open-source software
operating system	Unix Linux MacOS Microsoft Windows
programming language	Fortran
foaf:isPrimaryTopicOf	wikipedia-en:Q_(software)
is Link from a Wikipage to another Wikipage of	Molecular mechanics Comparison of force-field implementations Comparison of software for molecular mechanics modeling Empirical valence bond Q (disambiguation) Free energy perturbation
is Wikipage disambiguates of	Q (disambiguation)
is foaf:primaryTopic of	wikipedia-en:Q_(software)

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