"Fossies" - the Fresh Open Source Software Archive

Contents of gromacs-2021.5.tar.gz (14 Jan 16:58, 38023772 Bytes)

About: GROMACS performs molecular dynamics, i.e. simulates the Newtonian equations of motion for systems with hundreds to millions of particles (designed for biochemical molecules but used also for e.g. polymers). Release of 2020 series.



Fossies downloads: /linux/privatgromacs-2021.5.tar.gz  (tar.bz2|tar.xz|zip)
Fossies services: Doxygen docs | Diffs report | CLOC analysis
Original URL: https://ftp.gromacs.org/pub/gromacs/gromacs-2021.5.tar.gz
Home page: https://www.gromacs.org/
VirusTotal check: Ok
Member paths+URLs:  Shortened | full
Member sort order:  docs related (infos|docs|other) | original | size (top100) | date | path | name | ext | top-path files

Basic infos (README, FAQ, INSTALL, ChangeLog, ...):
     267 2022-01-14 16:54 AUTHORS
   73536 2022-01-14 16:54 COPYING
   57510 2022-01-14 16:57 INSTALL
    4400 2022-01-14 16:54 README
     674 2022-01-14 16:54 admin/InstallInfo.txt
     204 2022-01-14 16:54 admin/InstallWelcome.txt
   13084 2022-01-14 16:54 share/README_FreeEnergyModifications.txt
    8357 2022-01-14 16:54 python_packaging/README.md
      79 2022-01-14 16:54 share/README.tutor
      89 2022-01-14 16:54 docs/gmxapi/changelog.rst
   14694 2022-01-14 16:54 docs/dev-manual/change-management.rst
   11660 2022-01-14 16:54 docs/user-guide/faq.rst
    3648 2022-01-14 16:54 docs/release-notes/index.rst
   21866 2022-01-14 16:54 docs/reference-manual/introduction.rst
   13117 2022-01-14 16:54 docs/dev-manual/overview.rst
    1408 2022-01-14 16:54 share/template/README.cmakein
    1032 2022-01-14 16:54 docs/gmxapi/README.md
   14304 2022-01-14 16:54 python_packaging/sample_restraint/README.md
    5791 2022-01-14 16:54 python_packaging/docker/README.md
     648 2022-01-14 16:54 python_packaging/scripts/README.md
     473 2022-01-14 16:54 docs/manual/README
      84 2022-01-14 16:54 share/top/README
   10290 2022-01-14 16:54 docs/dev-manual/relocatable-binaries.rst

Basic docs (manual pages, PDF-,HTML-,/doc/-files, ...):
   34875 2022-01-14 16:54 docs/CMakeLists.txt
     391 2022-01-14 16:54 docs/download.rst
    1524 2022-01-14 16:54 docs/index.rst
     589 2022-01-14 16:54 docs/linkcheckerrc
    3493 2022-01-14 16:54 docs/OpenCLTODOList.txt
     144 2022-01-14 16:54 python_packaging/requirements-docs.txt
    5231 2022-01-14 16:54 docs/SphinxMacros.cmake
    1715 2022-01-14 16:54 docs/reference-manual/algorithms.rst
    1087 2022-01-14 16:54 docs/reference-manual/analysis.rst
   11968 2022-01-14 16:54 docs/reference-manual/averages.rst
    1058 2022-01-14 16:54 docs/how-to/beginners.rst
   24606 2022-01-14 16:54 docs/dev-manual/build-system.rst
    3657 2022-01-14 16:54 python_packaging/docker/ci.dockerfile
   11866 2022-01-14 16:54 docs/doxygen/CMakeLists.txt
    3604 2022-01-14 16:54 docs/manual/CMakeLists.txt
   15448 2022-01-14 16:54 docs/user-guide/cmdline.rst
   14649 2022-01-14 16:54 docs/dev-manual/code-formatting.rst
    2358 2022-01-14 16:54 docs/dev-manual/commitstyle.rst
    2177 2022-01-14 16:54 docs/dev-manual/containers.rst
    8795 2022-01-14 16:54 docs/dev-manual/contribute.rst
     863 2022-01-14 16:54 docs/doxygen/cycle-suppressions.txt
   14353 2022-01-14 16:54 docs/reference-manual/definitions.rst
    1391 2022-01-14 16:54 docs/user-guide/deprecation-policy.rst
   12495 2022-01-14 16:54 docs/reference-manual/details.rst
    3174 2022-01-14 16:54 python_packaging/sample_restraint/Dockerfile
    1995 2022-01-14 16:54 python_packaging/docker/docs.dockerfile
    5884 2022-01-14 16:54 docs/dev-manual/documentation-generation.rst
    3799 2022-01-14 16:54 docs/doxygen/Doxyfile-common.cmakein
     308 2022-01-14 16:54 docs/doxygen/Doxyfile-compact
     715 2022-01-14 16:54 docs/doxygen/Doxyfile-dev.cmakein
     576 2022-01-14 16:54 docs/doxygen/Doxyfile-full.cmakein
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     580 2022-01-14 16:54 docs/doxygen/Doxyfile-user.cmakein
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     296 2022-01-14 16:54 docs/fragments/doxygen-links.rst
   34612 2022-01-14 16:54 docs/dev-manual/doxygen.rst
   23345 2022-01-14 16:54 docs/user-guide/environment-variables.rst
    4366 2022-01-14 16:54 docs/dev-manual/error-handling.rst
   32892 2022-01-14 16:54 docs/reference-manual/file-formats.rst
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    1807 2022-01-14 16:54 docs/doxygen/generateGraphs.cmake
    7566 2022-01-14 16:54 docs/user-guide/getting-started.rst
   12736 2022-01-14 16:54 docs/dev-manual/gitlab.rst
   11896 2022-01-14 16:57 docs/man/gmx.1
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    5349 2022-01-14 16:57 docs/man/gmx-densmap.1
    3871 2022-01-14 16:57 docs/man/gmx-densorder.1
    4778 2022-01-14 16:57 docs/man/gmx-dielectric.1
    8713 2022-01-14 16:57 docs/man/gmx-dipoles.1
    4323 2022-01-14 16:57 docs/man/gmx-disre.1
    5368 2022-01-14 16:57 docs/man/gmx-distance.1
    5181 2022-01-14 16:57 docs/man/gmx-do_dssp.1
    4782 2022-01-14 16:57 docs/man/gmx-dos.1
    2995 2022-01-14 16:57 docs/man/gmx-dump.1
    3827 2022-01-14 16:57 docs/man/gmx-dyecoupl.1
    9466 2022-01-14 16:57 docs/man/gmx-editconf.1
    3268 2022-01-14 16:57 docs/man/gmx-eneconv.1
    5056 2022-01-14 16:57 docs/man/gmx-enemat.1
    8749 2022-01-14 16:57 docs/man/gmx-energy.1
    4886 2022-01-14 16:57 docs/man/gmx-extract-cluster.1
    3948 2022-01-14 16:57 docs/man/gmx-filter.1
    4906 2022-01-14 16:57 docs/man/gmx-freevolume.1
    6729 2022-01-14 16:57 docs/man/gmx-gangle.1
    3019 2022-01-14 16:57 docs/man/gmx-genconf.1
    4034 2022-01-14 16:57 docs/man/gmx-genion.1
    4606 2022-01-14 16:57 docs/man/gmx-genrestr.1
    8341 2022-01-14 16:57 docs/man/gmx-grompp.1
    4359 2022-01-14 16:57 docs/man/gmx-gyrate.1
    3468 2022-01-14 16:57 docs/man/gmx-h2order.1
    9472 2022-01-14 16:57 docs/man/gmx-hbond.1
    4357 2022-01-14 16:57 docs/man/gmx-helix.1
    4229 2022-01-14 16:57 docs/man/gmx-helixorient.1
     981 2022-01-14 16:57 docs/man/gmx-help.1
    3564 2022-01-14 16:57 docs/man/gmx-hydorder.1
    5923 2022-01-14 16:57 docs/man/gmx-insert-molecules.1
    3142 2022-01-14 16:57 docs/man/gmx-lie.1
   11793 2022-01-14 16:57 docs/man/gmx-make_edi.1
    3012 2022-01-14 16:57 docs/man/gmx-make_ndx.1
    3140 2022-01-14 16:57 docs/man/gmx-mdmat.1
   16381 2022-01-14 16:57 docs/man/gmx-mdrun.1
    4987 2022-01-14 16:57 docs/man/gmx-mindist.1
    2002 2022-01-14 16:57 docs/man/gmx-mk_angndx.1
    5802 2022-01-14 16:57 docs/man/gmx-msd.1
    5759 2022-01-14 16:57 docs/man/gmx-nmeig.1
    2886 2022-01-14 16:57 docs/man/gmx-nmens.1
    4716 2022-01-14 16:57 docs/man/gmx-nmr.1
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    7336 2022-01-14 16:57 docs/man/gmx-nonbonded-benchmark.1
    4995 2022-01-14 16:57 docs/man/gmx-order.1
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   11920 2022-01-14 16:57 docs/man/gmx-pdb2gmx.1
    2762 2022-01-14 16:57 docs/man/gmx-pme_error.1
    4099 2022-01-14 16:57 docs/man/gmx-polystat.1
    3990 2022-01-14 16:57 docs/man/gmx-potential.1
    3123 2022-01-14 16:57 docs/man/gmx-principal.1
    2315 2022-01-14 16:57 docs/man/gmx-rama.1
    6622 2022-01-14 16:57 docs/man/gmx-rdf.1
    2000 2022-01-14 16:57 docs/man/gmx-report-methods.1
    6555 2022-01-14 16:57 docs/man/gmx-rms.1
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    3881 2022-01-14 16:57 docs/man/gmx-spol.1
    5650 2022-01-14 16:57 docs/man/gmx-tcaf.1
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    4415 2022-01-14 16:57 docs/man/gmx-trajectory.1
   10469 2022-01-14 16:54 docs/dev-manual/gmxtree.rst
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   12277 2022-01-14 16:57 docs/man/gmx-trjconv.1
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   14062 2022-01-14 16:57 docs/man/gmx-wham.1
    2103 2022-01-14 16:57 docs/man/gmx-wheel.1
    4646 2022-01-14 16:57 docs/man/gmx-x2top.1
    6068 2022-01-14 16:57 docs/man/gmx-xpm2ps.1
    1002 2022-01-14 16:54 python_packaging/docker/gromacs-dependencies.dockerfile
    1412 2022-01-14 16:54 python_packaging/docker/gromacs.dockerfile
   16254 2022-01-14 16:54 docs/nblib/guide-to-writing-MD-programs.rst
     155 2022-01-14 16:54 docs/manual/hfill.ist
    4447 2022-01-14 16:54 docs/dev-manual/includestyle.rst
    1086 2022-01-14 16:54 docs/user-guide/index.rst
    1833 2022-01-14 16:54 docs/reference-manual/index.rst
     271 2022-01-14 16:54 docs/nblib/index.rst
    3327 2022-01-14 16:54 docs/dev-manual/index.rst
     353 2022-01-14 16:54 docs/how-to/index.rst
   59537 2022-01-14 16:54 docs/install-guide/index.rst
     993 2022-01-14 16:54 docs/gmxapi/index.rst
     367 2022-01-14 16:54 docs/dev-manual/infrastructure.rst
    8415 2022-01-14 16:54 docs/dev-manual/jenkins.rst
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     576 2022-01-14 16:54 python_packaging/docker/notebook.dockerfile
    9510 2022-01-14 16:54 docs/dev-manual/physical_validation.rst
    3375 2022-01-14 16:54 docs/reference-manual/preface.rst
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   32392 2022-01-14 16:54 docs/user-guide/run-time-errors.rst
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   14958 2022-01-14 16:54 docs/how-to/special.rst
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    2013 2022-01-14 16:54 docs/reference-manual/topologies.rst
    6939 2022-01-14 16:54 docs/how-to/topology.rst
    7057 2022-01-14 16:54 docs/how-to/visualize.rst

First 50 (from 5551) other files:
    2012 2022-01-14 16:54 share/top/oplsaa.ff/1propanol.itp
     236 2022-01-14 16:54 src/testutils/simulationdatabase/1quantum.ndx
    7648 2022-01-14 16:54 docs/release-notes/2016/2016.1.rst
    9592 2022-01-14 16:54 docs/release-notes/2016/2016.2.rst
    4518 2022-01-14 16:54 docs/release-notes/2016/2016.3.rst
   12417 2022-01-14 16:54 docs/release-notes/2016/2016.4.rst
    5973 2022-01-14 16:54 docs/release-notes/2016/2016.5.rst
   10113 2022-01-14 16:54 docs/release-notes/2018/2018.1.rst
    5593 2022-01-14 16:54 docs/release-notes/2018/2018.2.rst
    6592 2022-01-14 16:54 docs/release-notes/2018/2018.3.rst
    4700 2022-01-14 16:54 docs/release-notes/2018/2018.4.rst
    3791 2022-01-14 16:54 docs/release-notes/2018/2018.5.rst
    1739 2022-01-14 16:54 docs/release-notes/2018/2018.6.rst
    1277 2022-01-14 16:54 docs/release-notes/2018/2018.7.rst
    4782 2022-01-14 16:54 docs/release-notes/2019/2019.1.rst
    3842 2022-01-14 16:54 docs/release-notes/2019/2019.2.rst
    3633 2022-01-14 16:54 docs/release-notes/2019/2019.3.rst
    5700 2022-01-14 16:54 docs/release-notes/2019/2019.4.rst
    5435 2022-01-14 16:54 docs/release-notes/2019/2019.5.rst
    2299 2022-01-14 16:54 docs/release-notes/2019/2019.6.rst
    7493 2022-01-14 16:54 docs/release-notes/2020/2020.1.rst
    3446 2022-01-14 16:54 docs/release-notes/2020/2020.2.rst
    2728 2022-01-14 16:54 docs/release-notes/2020/2020.3.rst
    6418 2022-01-14 16:54 docs/release-notes/2020/2020.4.rst
    6683 2022-01-14 16:54 docs/release-notes/2020/2020.5.rst
    1542 2022-01-14 16:54 docs/release-notes/2020/2020.6.rst
    3952 2022-01-14 16:54 docs/release-notes/2021/2021.1.rst
    4210 2022-01-14 16:54 docs/release-notes/2021/2021.2.rst
    4283 2022-01-14 16:54 docs/release-notes/2021/2021.3.rst
    4273 2022-01-14 16:54 docs/release-notes/2021/2021.4.rst
    3450 2022-01-14 16:54 docs/release-notes/2021/2021.5.rst
     251 2022-01-14 16:54 src/testutils/simulationdatabase/2quantum.ndx
    4531 2022-01-14 16:54 src/gromacs/math/3dtransforms.cpp
    2990 2022-01-14 16:54 src/gromacs/math/3dtransforms.h
    6374 2022-01-14 16:54 src/programs/view/3dview.cpp
    3324 2022-01-14 16:54 src/programs/view/3dview.h
     601 2022-01-14 16:54 src/testutils/simulationdatabase/4water.gro
    1461 2022-01-14 16:54 src/testutils/simulationdatabase/4water.top
    1288 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_0.xml
    1431 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_1.xml
    3896 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_2.xml
    5482 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_3.xml
    8995 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_4.xml
     776 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_0.xml
     885 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_1.xml
    2110 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_2.xml
    2907 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_3.xml
    4672 2022-01-14 16:54 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_4.xml
    2374 2022-01-14 16:54 python_packaging/src/gmxapi/simulation/abc.py
   31494 2022-01-14 16:54 python_packaging/src/gmxapi/abc.py
...

A hint: In order to limit the size of this page, in total 5501 archive member files not "information" or "documentation" related - are omitted here. But all those files can be found in the complete docs-related index file or in the originally, by date, by pathname, by filename or by file extension sorted index files (roughly file size each: 1.5 MB).
   MD5 (gromacs-2021.5.tar.gz): 45937d75d43fff807989acb1dc534460
  SHA1 (gromacs-2021.5.tar.gz): 2e392764083df4439be17b4060ec7141dfc7190a
SHA256 (gromacs-2021.5.tar.gz): eba63fe6106812f72711ef7f76447b12dd1ee6c81b3d8d4d0e3098cd9ea009b6

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