"Fossies" - the Fresh Open Source Software Archive

Contents of gromacs-2020.tar.gz (1 Jan 17:46, 28928068 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-2020.tar.gz  (tar.bz2|tar.xz|zip)
Fossies services: Doxygen docs | Diffs report | CLOC analysis
Original URL: ftp://ftp.gromacs.org/gromacs/gromacs-2020.tar.gz
Home page: http://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, ...):
-rw-rw-rw-       267 2020-01-01 17:45 AUTHORS
-rw-rw-rw-     73189 2020-01-01 17:45 COPYING
-rw-rw-rw-      4400 2020-01-01 17:45 README
-rw-rw-rw-       674 2020-01-01 17:45 admin/InstallInfo.txt
-rw-rw-rw-       204 2020-01-01 17:45 admin/InstallWelcome.txt
-rw-rw-rw-     13084 2020-01-01 17:45 share/README_FreeEnergyModifications.txt
-rw-rw-rw-      6930 2020-01-01 17:45 python_packaging/README.md
-rw-rw-rw-        79 2020-01-01 17:45 share/README.tutor
-rw-rw-rw-        89 2020-01-01 17:45 docs/gmxapi/changelog.rst
-rw-rw-rw-     25728 2020-01-01 17:45 docs/dev-manual/change-management.rst
-rw-rw-rw-     11359 2020-01-01 17:45 docs/user-guide/faq.rst
-rw-rw-rw-      2885 2020-01-01 17:45 docs/release-notes/index.rst
-rw-rw-rw-     21866 2020-01-01 17:45 docs/reference-manual/introduction.rst
-rw-rw-rw-     13116 2020-01-01 17:45 docs/dev-manual/overview.rst
-rw-rw-rw-      1408 2020-01-01 17:45 share/template/README.cmakein
-rw-rw-rw-      1032 2020-01-01 17:45 docs/gmxapi/README.md
-rw-rw-rw-     14285 2020-01-01 17:45 python_packaging/sample_restraint/README.md
-rw-rw-rw-      5898 2020-01-01 17:45 python_packaging/docker/README.md
-rw-rw-rw-       648 2020-01-01 17:45 python_packaging/scripts/README.md
-rw-rw-rw-       473 2020-01-01 17:45 docs/manual/README
-rw-rw-rw-        84 2020-01-01 17:45 share/top/README
-rw-rw-rw-      1754 2020-01-01 17:45 admin/builds/release-matrix.txt
-rw-rw-rw-     10290 2020-01-01 17:45 docs/dev-manual/relocatable-binaries.rst

Basic docs (manual pages, PDF-,HTML-,/doc/-files, ...):
-rw-rw-rw-     33545 2020-01-01 17:45 docs/CMakeLists.txt
-rw-rw-rw-      2899 2020-01-01 17:45 docs/conf-vars.py.cmakein
-rw-rw-rw-       391 2020-01-01 17:45 docs/download.rst
-rw-rw-rw-      1486 2020-01-01 17:45 docs/index.rst
-rw-rw-rw-       589 2020-01-01 17:45 docs/linkcheckerrc
-rw-rw-rw-      3547 2020-01-01 17:45 docs/OpenCLTODOList.txt
-rw-rw-rw-       144 2020-01-01 17:45 python_packaging/requirements-docs.txt
-rw-rw-rw-      5231 2020-01-01 17:45 docs/SphinxMacros.cmake
-rw-rw-rw-      1715 2020-01-01 17:45 docs/reference-manual/algorithms.rst
-rw-rw-rw-      1087 2020-01-01 17:45 docs/reference-manual/analysis.rst
-rw-rw-rw-     11968 2020-01-01 17:45 docs/reference-manual/averages.rst
-rw-rw-rw-      1058 2020-01-01 17:45 docs/how-to/beginners.rst
-rw-rw-rw-     24638 2020-01-01 17:45 docs/dev-manual/build-system.rst
-rw-rw-rw-      3664 2020-01-01 17:45 python_packaging/docker/ci.dockerfile
-rw-rw-rw-     11803 2020-01-01 17:45 docs/doxygen/CMakeLists.txt
-rw-rw-rw-      3550 2020-01-01 17:45 docs/manual/CMakeLists.txt
-rw-rw-rw-     15448 2020-01-01 17:45 docs/user-guide/cmdline.rst
-rw-rw-rw-     13720 2020-01-01 17:45 docs/dev-manual/code-formatting.rst
-rw-rw-rw-      2363 2020-01-01 17:45 docs/dev-manual/commitstyle.rst
-rw-rw-rw-      8840 2020-01-01 17:45 docs/dev-manual/contribute.rst
-rw-rw-rw-      1029 2020-01-01 17:45 docs/doxygen/cycle-suppressions.txt
-rw-rw-rw-     14354 2020-01-01 17:45 docs/reference-manual/definitions.rst
-rw-rw-rw-       822 2020-01-01 17:45 docs/user-guide/deprecation-policy.rst
-rw-rw-rw-     12495 2020-01-01 17:45 docs/reference-manual/details.rst
-rw-rw-rw-      3174 2020-01-01 17:45 python_packaging/sample_restraint/Dockerfile
-rw-rw-rw-      1995 2020-01-01 17:45 python_packaging/docker/docs.dockerfile
-rw-rw-rw-      5838 2020-01-01 17:45 docs/dev-manual/documentation-generation.rst
-rw-rw-rw-      3765 2020-01-01 17:45 docs/doxygen/Doxyfile-common.cmakein
-rw-rw-rw-       308 2020-01-01 17:45 docs/doxygen/Doxyfile-compact
-rw-rw-rw-       715 2020-01-01 17:45 docs/doxygen/Doxyfile-dev.cmakein
-rw-rw-rw-       576 2020-01-01 17:45 docs/doxygen/Doxyfile-full.cmakein
-rw-rw-rw-       375 2020-01-01 17:45 docs/doxygen/Doxyfile-lib.cmakein
-rw-rw-rw-       580 2020-01-01 17:45 docs/doxygen/Doxyfile-user.cmakein
-rw-rw-rw-        43 2020-01-01 17:45 docs/doxygen/Doxyfile-version.cmakein
-rw-rw-rw-      1135 2020-01-01 17:45 docs/doxygen/Doxyfile-xml.cmakein
-rw-rw-rw-       296 2020-01-01 17:45 docs/fragments/doxygen-links.rst
-rw-rw-rw-     34612 2020-01-01 17:45 docs/dev-manual/doxygen.rst
-rw-rw-rw-     24646 2020-01-01 17:45 docs/user-guide/environment-variables.rst
-rw-rw-rw-      4366 2020-01-01 17:45 docs/dev-manual/error-handling.rst
-rw-rw-rw-     33279 2020-01-01 17:45 docs/reference-manual/file-formats.rst
-rw-rw-rw-      2341 2020-01-01 17:45 docs/user-guide/floating-point.rst
-rw-rw-rw-      3788 2020-01-01 17:45 docs/user-guide/flow.rst
-rw-rw-rw-      5938 2020-01-01 17:45 docs/user-guide/force-fields.rst
-rw-rw-rw-      4298 2020-01-01 17:45 docs/dev-manual/formatting.rst
-rw-rw-rw-      1353 2020-01-01 17:45 docs/reference-manual/functions.rst
-rw-rw-rw-      1807 2020-01-01 17:45 docs/doxygen/generateGraphs.cmake
-rw-rw-rw-      7611 2020-01-01 17:45 docs/user-guide/getting-started.rst
-rw-rw-rw-     10469 2020-01-01 17:45 docs/dev-manual/gmxtree.rst
-rw-rw-rw-       984 2020-01-01 17:45 python_packaging/docker/gromacs-dependencies.dockerfile
-rw-rw-rw-      1279 2020-01-01 17:45 python_packaging/docker/gromacs.dockerfile
-rw-rw-rw-       155 2020-01-01 17:45 docs/manual/hfill.ist
-rw-rw-rw-      4447 2020-01-01 17:45 docs/dev-manual/includestyle.rst
-rw-rw-rw-      1831 2020-01-01 17:45 docs/reference-manual/index.rst
-rw-rw-rw-      3327 2020-01-01 17:45 docs/dev-manual/index.rst
-rw-rw-rw-       340 2020-01-01 17:45 docs/how-to/index.rst
-rw-rw-rw-     60233 2020-01-01 17:45 docs/install-guide/index.rst
-rw-rw-rw-       865 2020-01-01 17:45 docs/user-guide/index.rst
-rw-rw-rw-       993 2020-01-01 17:45 docs/gmxapi/index.rst
-rw-rw-rw-      8581 2020-01-01 17:45 docs/dev-manual/jenkins.rst
-rw-rw-rw-       925 2020-01-01 17:45 docs/dev-manual/known-issues.rst
-rw-rw-rw-     13641 2020-01-01 17:45 docs/dev-manual/language-features.rst
-rw-rw-rw-     10446 2020-01-01 17:45 docs/user-guide/managing-simulations.rst
-rw-rw-rw-    119631 2020-01-01 17:45 docs/user-guide/mdp-options.rst
-rw-rw-rw-      6755 2020-01-01 17:45 docs/user-guide/mdrun-features.rst
-rw-rw-rw-     67068 2020-01-01 17:45 docs/user-guide/mdrun-performance.rst
-rw-rw-rw-      8883 2020-01-01 17:45 docs/dev-manual/naming.rst
-rw-rw-rw-       576 2020-01-01 17:45 python_packaging/docker/notebook.dockerfile
-rw-rw-rw-      9510 2020-01-01 17:45 docs/dev-manual/physical_validation.rst
-rw-rw-rw-      3367 2020-01-01 17:45 docs/reference-manual/preface.rst
-rw-rw-rw-     51611 2020-01-01 17:45 docs/reference-manual/references.rst
-rw-rw-rw-      5042 2020-01-01 17:45 docs/dev-manual/reportstyle.rst
-rw-rw-rw-      3736 2020-01-01 17:45 docs/doxygen/RunDoxygen.cmake.cmakein
-rw-rw-rw-      1182 2020-01-01 17:45 docs/reference-manual/run-parameters.rst
-rw-rw-rw-     32276 2020-01-01 17:45 docs/user-guide/run-time-errors.rst
-rw-rw-rw-       704 2020-01-01 17:45 docs/user-guide/security.rst
-rw-rw-rw-     14958 2020-01-01 17:45 docs/how-to/special.rst
-rw-rw-rw-       614 2020-01-01 17:45 docs/reference-manual/special.rst
-rw-rw-rw-      1005 2020-01-01 17:45 docs/dev-manual/style.rst
-rw-rw-rw-      3624 2020-01-01 17:45 docs/doxygen/suppressions.txt
-rw-rw-rw-      6375 2020-01-01 17:45 docs/user-guide/system-preparation.rst
-rw-rw-rw-     21094 2020-01-01 17:45 docs/user-guide/terminology.rst
-rw-rw-rw-      6239 2020-01-01 17:45 docs/dev-manual/tools.rst
-rw-rw-rw-      2013 2020-01-01 17:45 docs/reference-manual/topologies.rst
-rw-rw-rw-      6939 2020-01-01 17:45 docs/how-to/topology.rst
-rw-rw-rw-      7057 2020-01-01 17:45 docs/how-to/visualize.rst

First 50 (from 5454) other files:
-rw-rw-rw-      2012 2020-01-01 17:45 share/top/oplsaa.ff/1propanol.itp
-rw-rw-rw-       236 2020-01-01 17:45 src/testutils/simulationdatabase/1quantum.ndx
-rw-rw-rw-      7648 2020-01-01 17:45 docs/release-notes/2016/2016.1.rst
-rw-rw-rw-      9592 2020-01-01 17:45 docs/release-notes/2016/2016.2.rst
-rw-rw-rw-      4518 2020-01-01 17:45 docs/release-notes/2016/2016.3.rst
-rw-rw-rw-     12417 2020-01-01 17:45 docs/release-notes/2016/2016.4.rst
-rw-rw-rw-      5973 2020-01-01 17:45 docs/release-notes/2016/2016.5.rst
-rw-rw-rw-     10113 2020-01-01 17:45 docs/release-notes/2018/2018.1.rst
-rw-rw-rw-      5593 2020-01-01 17:45 docs/release-notes/2018/2018.2.rst
-rw-rw-rw-      6592 2020-01-01 17:45 docs/release-notes/2018/2018.3.rst
-rw-rw-rw-      4700 2020-01-01 17:45 docs/release-notes/2018/2018.4.rst
-rw-rw-rw-      3791 2020-01-01 17:45 docs/release-notes/2018/2018.5.rst
-rw-rw-rw-      1739 2020-01-01 17:45 docs/release-notes/2018/2018.6.rst
-rw-rw-rw-      1277 2020-01-01 17:45 docs/release-notes/2018/2018.7.rst
-rw-rw-rw-      4782 2020-01-01 17:45 docs/release-notes/2019/2019.1.rst
-rw-rw-rw-      3843 2020-01-01 17:45 docs/release-notes/2019/2019.2.rst
-rw-rw-rw-      3634 2020-01-01 17:45 docs/release-notes/2019/2019.3.rst
-rw-rw-rw-      5701 2020-01-01 17:45 docs/release-notes/2019/2019.4.rst
-rw-rw-rw-      5436 2020-01-01 17:45 docs/release-notes/2019/2019.5.rst
-rw-rw-rw-       896 2020-01-01 17:45 docs/release-notes/2019/2019.6.rst
-rw-rw-rw-       251 2020-01-01 17:45 src/testutils/simulationdatabase/2quantum.ndx
-rw-rw-rw-      4476 2020-01-01 17:45 src/gromacs/math/3dtransforms.cpp
-rw-rw-rw-      2990 2020-01-01 17:45 src/gromacs/math/3dtransforms.h
-rw-rw-rw-      6374 2020-01-01 17:45 src/programs/view/3dview.cpp
-rw-rw-rw-      3324 2020-01-01 17:45 src/programs/view/3dview.h
-rw-rw-rw-       601 2020-01-01 17:45 src/testutils/simulationdatabase/4water.gro
-rw-rw-rw-      1461 2020-01-01 17:45 src/testutils/simulationdatabase/4water.top
-rw-rw-rw-      1288 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_0.xml
-rw-rw-rw-      1431 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_1.xml
-rw-rw-rw-      3896 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_2.xml
-rw-rw-rw-      5482 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_3.xml
-rw-rw-rw-      8995 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Complex_4.xml
-rw-rw-rw-       776 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_0.xml
-rw-rw-rw-       885 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_1.xml
-rw-rw-rw-      2110 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_2.xml
-rw-rw-rw-      2907 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_3.xml
-rw-rw-rw-      4672 2020-01-01 17:45 src/gromacs/fft/tests/refdata/7_8_25_36_60_FFTTest1D_Real_4.xml
-rw-rw-rw-      2374 2020-01-01 17:45 python_packaging/src/gmxapi/simulation/abc.py
-rw-rw-rw-     31494 2020-01-01 17:45 python_packaging/src/gmxapi/abc.py
-rw-rw-rw-      3732 2020-01-01 17:45 src/gromacs/analysisdata/tests/refdata/AbstractAverageHistogramTest_ComputesCumulativeHistogram.xml
-rw-rw-rw-      3234 2020-01-01 17:45 src/gromacs/analysisdata/tests/refdata/AbstractAverageHistogramTest_ResamplesAtDoubleBinWidthWithIntegerBins.xml
-rw-rw-rw-      2964 2020-01-01 17:45 src/gromacs/analysisdata/tests/refdata/AbstractAverageHistogramTest_ResamplesAtDoubleBinWidth.xml
-rw-rw-rw-      6377 2020-01-01 17:45 src/gromacs/analysisdata/abstractdata.cpp
-rw-rw-rw-     16882 2020-01-01 17:45 src/gromacs/analysisdata/abstractdata.h
-rw-rw-rw-      7823 2020-01-01 17:45 src/gromacs/options/abstractoption.cpp
-rw-rw-rw-     20011 2020-01-01 17:45 src/gromacs/options/abstractoption.h
-rw-rw-rw-     11715 2020-01-01 17:45 src/gromacs/options/tests/abstractoptionstorage.cpp
-rw-rw-rw-     12555 2020-01-01 17:45 src/gromacs/options/abstractoptionstorage.h
-rw-rw-rw-      2821 2020-01-01 17:45 src/gromacs/options/abstractsection.cpp
-rw-rw-rw-      5639 2020-01-01 17:45 src/gromacs/options/abstractsection.h
...

A hint: In order to limit the size of this page, in total 5404 archive member files - probably 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: 1.4 MB).
   MD5 (gromacs-2020.tar.gz): de80ea146f33e76a655e346966a43346
  SHA1 (gromacs-2020.tar.gz): 50da298839f3431443ade21872d0a764ce8d7b05
SHA256 (gromacs-2020.tar.gz): 477e56142b3dcd9cb61b8f67b24a55760b04d1655e8684f979a75a5eec40ba01

Home  |  About  |  Features  |  All  |  Newest  |  Dox  |  Diffs  |  Codespell  |  RSS Feeds  |  Screenshots  |  Comments  |  Imprint  |  Privacy  |  HTTP(S)