Package Details: gromacs 2025.0-2

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-2.1-only
Submitter: xyproto
Maintainer: hseara (vedranmiletic)
Last Packager: vedranmiletic
Votes: 23
Popularity: 0.000000
First Submitted: 2011-12-14 17:03 (UTC)
Last Updated: 2025-02-13 07:39 (UTC)

Dependencies (15)

Required by (1)

Sources (1)

Latest Comments

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Gromacs 5.0 just came out a couple of days ago; no rush, but I flagged the package as out of date for this reason.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Hi, it is the second time I put out of date the package.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

duca commented on 2012-05-14 19:52 (UTC)

@josephgbr Thanks for sharing the new completion directory. hseara added ckame to makedepends completion.* is there due to gromacs dev discretion but the new package will remove them (it was like this a awhile ago). @hseara a) I got your point, i misread your previous pkgbuild. b) I had this problem a while ago and never and never tried again using n>4. c) This is not my assumption, it's an upstream assumption (just check your /etc/profile.d and you'll see only .csh and .sh files in there). I dont mind moving all GMXRC.* scripts to that location (and patch GMXRC to updated location of GMXRC.*) and let /usr/bin with only gromacs executables At first i thought you were just having your time because of my comments on your package, but i do not think like this anymore. Actually i appreciate your comments, they help me improve the quality of my packages in the end.

hseara commented on 2012-05-12 08:45 (UTC)

Here is the new PKGBUILD with cmake in makedepends http://codepad.org/VLnCPrEJ PD: Our packages have been already merged

rafaelff commented on 2012-05-12 08:01 (UTC)

Some comments on this package: * 'cmake' is missing in makedepends. * if you decide to use doxygen, then add it to makedepends as well * 'bash-completion' directory changed to /usr/share/bash-completion/completions/ (WTH is /usr/bin/completion.* doing in /usr/bin ?)

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