Summary
Input Preparation and Output Processing
DebiChem input preparation and output processing
This metapackage will install graphical frontends and input generators/output
processors for computational chemistry packages which might be useful for
chemists.
Description
For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:
If you discover a project which looks like a good candidate for DebiChem
to you, or if you have prepared an unofficial Debian package, please do not hesitate to
send a description of that project to the DebiChem mailing list
Links to other tasks
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DebiChem Input Preparation and Output Processing packages
Official Debian packages with high relevance
ase
Atomic Simulation Environment
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Versions of package ase |
Release | Version | Architectures |
buster | 3.17.0-2 | all |
sid | 3.23.0-1 | all |
trixie | 3.23.0-1 | all |
bookworm | 3.22.1-3 | all |
bullseye | 3.21.1-2 | all |
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License: DFSG free
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ASE is an Atomic Simulation Environment written in the Python programming
language with the aim of setting up, stearing, and analyzing atomic
simulations. ASE is part of CAMPOS, the CAMP Open Source project.
ASE contains Python interfaces to several different electronic structure
codes including Abinit, Asap, Dacapo, Elk, GPAW and SIESTA.
This package provides the executable scripts.
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avogadro
sistema de modelagem e gráficos moleculares
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Versions of package avogadro |
Release | Version | Architectures |
sid | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.97.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.93.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.0.3-10.1 | amd64,armel,armhf,i386 |
stretch | 1.2.0-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.2.0-4 | amd64,arm64,armhf,i386 |
Debtags of package avogadro: |
field | chemistry |
role | program |
uitoolkit | qt |
use | viewing |
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License: DFSG free
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Avogadro é um sistema de modelagem e gráficos moleculares para moléculas e
biomoléculas. Pode visualizar propriedades como orbitais moleculares ou
potenciais eletrostáticos e tem um construtor molecular intuitivo.
Inclui os seguintes recursos:
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Modelador molecular com otimização automática de geometria baseada em
campo de força;
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Mecânica molecular incluindo restrições e buscas de confórmeros;
- Visualização de orbitais moleculares e isosuperfícies gerais;
- Visualização de vibrações e plotagem de espectro vibracional;
- Suporte para células unitárias cristalográficas;
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Geração de entrada para os pacotes de química quântica Gaussian, GAMESS
e MOLPRO;
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Arquitetura de extensões flexível e scripts em Python.
Os formatos de arquivos que o Avogadro pode ler incluem PDB, XYZ, CML, CIF,
Molden, assim como a saída dos pacotes Gaussian, GAMESS e MOLPRO.
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ballview
ferramenta livre de modelagem e gráficos moleculares
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Versions of package ballview |
Release | Version | Architectures |
stretch | 1.4.3~beta1-3 | amd64,arm64,armel,armhf,i386,mips,ppc64el,s390x |
buster | 1.5.0+git20180813.37fc53c-3 | amd64,arm64,i386 |
bullseye | 1.5.0+git20180813.37fc53c-6 | amd64,arm64,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.5.0+git20180813.37fc53c-11 | amd64,arm64,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.5.0+git20180813.37fc53c-11 | amd64,arm64,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.4.2+20140406-1 | amd64,armel,armhf,i386 |
upstream | 1.5.0+git20220524.d85d2dd |
Debtags of package ballview: |
interface | x11 |
role | program |
uitoolkit | qt |
x11 | application |
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License: DFSG free
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Visualização rápida baseada em OpenGL de estruturas moleculares, métodos de
mecânica molecular (minimização, simulação MD usando os campos de força
Amber, Charmm e MMFF94), cálculo e visualização de propriedades
eletrostáticas (FDPB) e recursos de edição molecular.
Pode ser considerada uma interface gráfica de usuário construída
sobre o Ball (Biochemical Algorithms Library, Biblioteca de Algoritmos
Bioquímicos), com foco nas demandas mais comuns de químicos proteicos e
biofísicos em particular. Foi desenvolvido nos grupos Hans-Peter Lenhof
(Universidade Saarland, Saarbruecken, Alemanha) e Oliver Kohlbacher
(Universidade de Tübingen, Alemanha). O Ball é uma infraestrutura em C++
especificamente projetada para desenvolvimento rápido de programas de
modelagem molecular e Biologia molecular computacional. Fornece um
conjunto amplo de estruturas de dados e classes para Mecânica molecular,
métodos avançados de solvatação, comparação e análise de estruturas
proteicas, importação/exportação de arquivos e visualização.
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c2x
converter between DFT electronic structure codes formats
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Versions of package c2x |
Release | Version | Architectures |
bookworm | 2.40.e+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.35a+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2.41.b+ds-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 2.41.b+ds-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
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License: DFSG free
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This program should convert CASTEP's .check, .castep_bin, orbitals and .cell
to various other formats, particularly so that they can be visualised with
Jmol, XCrysDen, gnuplot and other programs. It can extract charge and spin
densities, wavefunctions, symmetry operations, and much else besides. It also
interfaces with Abinit, Quantum Espresso, Siesta, VASP, and other electronic
structure codes.
The code can also manipulate .cell and .pdb files, building supercells,
performing shifts, adding vacuum and rolling nanotubes.
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cclib
Parsers and algorithms for computational chemistry
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Versions of package cclib |
Release | Version | Architectures |
bookworm | 1.6.2-2 | all |
bullseye | 1.6.2-2 | all |
buster | 1.6-1 | all |
stretch | 1.3.1-1 | all |
jessie | 1.1-1 | all |
trixie | 1.8-1 | all |
sid | 1.8-1 | all |
upstream | 1.8.1 |
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License: DFSG free
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A Python library that provides parsers for computational
chemistry log files. It also provides a platform to implement
algorithms in a package-independent manner.
This package contains helper scripts for end users.
If you are looking for the unit tests and data files managed by cclib,
they are distributed separately as in non-free package cclib-data.
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gabedit
graphical user interface to Ab Initio packages
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Versions of package gabedit |
Release | Version | Architectures |
bookworm | 2.5.1+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.4.8-1 | amd64,armel,armhf,i386 |
stretch | 2.4.8-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.4.8-3 | amd64,arm64,armhf,i386 |
bullseye | 2.5.1~20200828-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2.5.1+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package gabedit: |
field | chemistry |
role | program |
uitoolkit | gtk |
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License: DFSG free
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Gabedit is a graphical user interface to computational chemistry
packages like:
- MPQC
- GAMESS-US
- Gaussian
- Molcas
- Molpro
- Q-Chem
These Ab Initio software packages might run locally or on a remote
server (supporting FTP, RSH and SSH). Gabedit can display a variety
of calculation results including most major molecular file formats.
The advanced "Molecule Builder" allows one to rapidly sketch in
molecules and examine them in 3D. Graphics can further be exported
to various formats, including animations.
slurm-wlm-torque and gridengine-client are workload managers which
provide wrappers for PBS commands. Gabedit also allows one to
configure it for any other workload manager.
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gausssum
parse and display Gaussian, GAMESS, and etc's output
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Versions of package gausssum |
Release | Version | Architectures |
bullseye | 3.0.2-2 | all |
jessie | 2.2.6.1-1 | all |
stretch | 3.0.1.1-1 | all |
buster | 3.0.2-1 | all |
bookworm | 3.0.2-2 | all |
trixie | 3.0.2-2 | all |
sid | 3.0.2-2 | all |
Debtags of package gausssum: |
field | chemistry |
role | program |
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License: DFSG free
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GaussSum parses the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar
and PC GAMESS calculations to extract useful information.
GaussSum uses GNUPlot to display the progress of geometry optimisations,
density of states spectrum, UV-VIS spectra, IR spectra, Raman spectra,
and electron density difference maps. It can also display all lines containing
an arbitrary phrase and more.
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jmol
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Versions of package jmol |
Release | Version | Architectures |
bullseye | 14.6.4+2016.11.05+dfsg1-4 | all |
buster | 14.6.4+2016.11.05+dfsg1-4 | all |
jessie | 12.2.32+dfsg2-1 | all |
stretch | 14.6.4+2016.11.05+dfsg1-3 | all |
sid | 16.2.33+dfsg-1 | all |
trixie | 16.2.33+dfsg-1 | all |
bookworm | 14.32.83+dfsg-2 | all |
upstream | 16.2.37 |
Debtags of package jmol: |
field | chemistry |
role | program |
scope | utility |
use | viewing |
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License: DFSG free
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Jmol é um visualizador molecular desenvolvido em Java para estruturas
químicas tridimensionais. Seus recursos incluem a leitura de uma variedade
de tipos de arquivos, a saída de programas de química quântica, animação de
arquivos multi-quadro e modos normais calculados a partir de programas
quânticos. Inclui recursos para produtos químicos, cristais, materiais e
biomoléculas. Jmol pode ser útil para estudantes, professores e
pesquisadores em química e bioquímica.
Os formatos de arquivos lidos pelo Jmol incluem PDB, XYZ, CIF, CML, MDL
Molfile, Gaussian, GAMESS, MOPAC, ABINIT, ACES-II, Dalton e VASP.
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python3-pycifrw
CIF/STAR file support for Python
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Versions of package python3-pycifrw |
Release | Version | Architectures |
bookworm | 4.4.4-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 4.4.6-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 4.4-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 4.4.6-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
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License: DFSG free
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PyCIFRW provides support for reading and writing CIF (Crystallographic
Information Format) files using Python.
The specifications found in Vol G of the International Tables for
Crystallography were used as a reference for CIF 1.0/1.1 syntax.
http://dx.doi.org/10.1107/S1600576715021871 was used as the CIF 2.0
reference.
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travis
trajectory analyzer and visualizer
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Versions of package travis |
Release | Version | Architectures |
bullseye | 200504+hf2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 220729-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 220729-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 220729-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 140902-1 | amd64,armel,armhf,i386 |
stretch | 161013-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 190101-1 | amd64,arm64,armhf,i386 |
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License: DFSG free
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TRAVIS (Trajectory Analyzer and Visualizer) is a free tool for analyzing
and visualizing trajectories from all kinds of Molecular Dynamics or
Monte Carlo simulations. The aim of TRAVIS is to collect as many analyses
as possible in one program, creating a powerful tool and making it
unnecessary to use many different programs for evaluating simulations.
This should greatly rationalize and simplify the workflow of analyzing
trajectories. The following analysis functions are available:
Static (time independent) Functions:
- Radial, Angular, Dihedreal or Combined Distribution Function
- Point-Plane or Point-Line Distance Distribution
- Plane Projection Distribution
- Fixed Plane Density Profile
- Density, Spatial or Dipole Distribution Function
Dynamic (time dependent) Functions:
- Velocity Distribution Function
- Mean Square Displacement / Diffusion Coefficients
- Velocity Autocorrelation Functions
- Vector Reorientation Dynamics
- Van Hove Correlation Function
- Aggregation Functions (DACF, DLDF, DDisp)
Spectroscopic Functions:
- Calculate Power Spectrum
- Calculate IR Spectrum
- Calculate Raman Spectrum
TRAVIS can read trajectory files in XYZ, PDB, LAMMPS or DLPOLY format.
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viewmol
graphical front end for computational chemistry programs
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Versions of package viewmol |
Release | Version | Architectures |
jessie | 2.4.1-22 | amd64,armel,armhf,i386 |
buster | 2.4.1-25 | amd64,arm64,armhf,i386 |
stretch | 2.4.1-24 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package viewmol: |
field | chemistry |
interface | 3d, x11 |
role | program |
uitoolkit | motif |
use | learning, viewing |
x11 | application |
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License: DFSG free
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Viewmol is able to graphically aid in the generation of molecular
structures for computations and to visualize their results.
At present Viewmol includes input filters for Discover, DMol3, Gamess,
Gaussian 9x/03, Gulp, Mopac, PQS, Turbomole, and Vamp outputs as well as
for PDB files. Structures can be saved as Accelrys' car-files, MDL files,
and Turbomole coordinate files. Viewmol can generate input files for
Gaussian 9x/03. Viewmol's file format has been added to OpenBabel so that
OpenBabel can serve as an input as well as an output filter for
coordinates.
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xcrysden
visualizador de estrutura molecular e cristalina
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Versions of package xcrysden |
Release | Version | Architectures |
jessie | 1.5.60-1 | amd64,armel,armhf,i386 |
stretch | 1.5.60-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.6.2-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.6.2-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.6.2-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.6.2-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
upstream | 1.6.3~rc2 |
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License: DFSG free
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XCrySDen é um programa de visualização de estrutura molecular e cristalina
que tem o objetivo de exibir isosuperfícies e contornos, que podem ser
sobrepostos em estruturas cristalinas e interativamente rotacionadas e
manipuladas. Ele pode ser executado na maioria das plataformas UNIX sem
quaisquer requisitos especiais de hardware.
XCrySDen permite a captura em tempo real de exibição. Vários codificadores
de filme são suportados, em particular são necessários para conversão de
GIF animado (imagemagick), gifsicle ou whirlgif. É necessário para AVI/MPEG
mencoder ou ppmtompeg (netpbm). Precisa estar presente para a janela de
*dumps", imagemagick ou xwd (x11-apps).
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