Package Details: gromacs 2023.2-1

Git Clone URL: https://aur.archlinux.org/gromacs.git (read-only, click to copy)
Package Base: gromacs
Description: A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
Upstream URL: http://www.gromacs.org/
Keywords: chemistry science simulations
Licenses: LGPL
Submitter: xyproto
Maintainer: hseara (vedranmiletic)
Last Packager: vedranmiletic
Votes: 24
Popularity: 0.000328
First Submitted: 2011-12-14 17:03 (UTC)
Last Updated: 2023-08-04 19:09 (UTC)

Dependencies (11)

Required by (1)

Sources (1)

Latest Comments

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poluyan commented on 2014-11-28 15:53 (UTC)

Thank you, eomarjee. Now it builds successfully! Hope that the original PKGBUILD file will be modified.

<deleted-account> commented on 2014-11-28 10:00 (UTC)

47c47 < install -D -m755 ${srcdir}/${pkgname}-${pkgver}/scripts/completion.bash "${pkgdir}/usr/share/bash-completion/completions/gromacs" --- > install -D -m755 ${srcdir}/${pkgname}-${pkgver}/src/programs/completion/gmx-completion.bash "${pkgdir}/usr/share/bash-completion/completions/gromacs"

Methylzero commented on 2014-11-07 10:59 (UTC)

This package has failed to build on my system. I am not sure why. -- Installing: Creating symbolic link /tmp/yaourt-tmp-manjarouser/aur-gromacs/pkg/gromacs/usr/bin/g_wheel_d install: cannot stat ‘/tmp/yaourt-tmp-manjarouser/aur-gromacs/src/gromacs-5.0.2/scripts/completion.bash’: No such file or directory ==> ERROR: A failure occurred in package().

duca commented on 2014-07-04 13:59 (UTC)

In the lab i work we dont usually even update unless an important bug is found on the one we use or some important feature is released with a new version. Our upgrade from 3 to 4 was quite bumpy and even within the first releases of the 4 series. Anyway thank you for your feedbacks, guys.

hseara commented on 2014-07-02 05:27 (UTC)

Please do not update to gromacs5 until the developers consider it suitable for production runs. Right now this is not the case. Notice for example the note in the download section where clearly states: "Please note that these are not yet regarded as production quality, pending further testing, but the code is now feature-stable." In my humble opinion and with the experience in the transition from gromacs3 to gromacs4 it will take at least one or more releases to be safe to use for production quality runs. I think we should wait until then a bit for the update and in the mean while keep in the 4.6 branch. Soon there will be an update 4.6.6 will includes all bug fixes in gromacs5.

dotsdl commented on 2014-07-02 00:55 (UTC)

Gromacs 5.0 just came out a couple of days ago; no rush, but I flagged the package as out of date for this reason.

duca commented on 2013-04-26 03:06 (UTC)

Sorry for the delay

hseara commented on 2013-04-18 15:19 (UTC)

Hi, it is the second time I put out of date the package. Please update it.

<deleted-account> commented on 2013-04-08 08:34 (UTC)

Hi, after running into some problems like missing permission to edit /pkg and folders getting created to early, i had to modify the PKGBUILD. If anyone has similar problems, maybe this can help: http://codepad.org/gmVjykgp This is my first PKGBUILD, so please tell me if something could be done better.

quizzmaster commented on 2012-11-24 23:30 (UTC)

May you add the fix for usind do_dssp with last dssp version? Thats the way i did it: git clone git://git.gromacs.org/gromacs.git git checkout --track -b release-4-5-patches origin/release-4-5-patches

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