Package Details: gromacs 2020.4-1

Git Clone URL: (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:
Licenses: LGPL
Submitter: xyproto
Maintainer: hseara
Last Packager: hseara
Votes: 20
Popularity: 0.000873
First Submitted: 2011-12-14 17:03
Last Updated: 2020-10-14 19:35

Dependencies (12)

Required by (1)

Sources (1)

Latest Comments

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xyproto commented on 2012-02-15 16:19

Great initiative hseara. Just leave a comment to me on either package if you come to an agreement with duca, and I can merge them.

hseara commented on 2012-02-15 10:58

Hi, I did not realized until now that gromacs was kick out from [community].Why don't we merge both packages, mine[gromacs-complete] and yours [gromacs].
In this case, I don't see any inconvenient to change the intallation directory to /usr instead of /usr/local that right now point out my configuration file. Have a look in my PKGBUILD if you agree and we can arrange the details of the merge. I personally prefer to have both single and double precision. Also might be interesting to add the doxygen documentation or this as well as the sources can be a different package.

duca commented on 2012-01-05 21:47

Perhaps you should document better (by a .install script maybe?) how you switch between versions because there's an expected set of locations and what you used. Please take no offense in my previous message cause i dont mean any. How most of 'normal' users use gromacs (and i work with it for a long time by now) is not subject to assumption. Populating /usr/local is not against the fhs as AL implements it. NOTE ASIDE: I dont recal my different installed versions interfering with each other (i have 3.3.3 and 4.0.7 on most of the lab machines).

hseara commented on 2011-12-27 09:24

There are two reasons. The first is to make it compatible with the community gromacs package. This package installs both single and double precision executable. Therefore the single precision executables will conflict with the official gromacs package. Right now I do not want to add this package as a replace or conflict of the community package. Still just to be consistent between installed versions of single and double precision I want to install both. The second reason is that I use intensively gromacs for my work and because of its porpoise I often require to have installed different versions (most of normal users have this need). I want to remind at this point that this is a publication quality scientific software and changing the versions inside a given project can introduce some uncertainties when comparing between systems (That's a pity but it is the reality). Having it as a whole in /usr/local/gromacs/gromacs-x.x/ allows you to use a given version easy by sourcing the /usr/local/gromacs/gromacs-x.x/bin/GMXRC.bash file, this file in the community gromacs version is deleted. This difficult significantly the usage of different gromacs versions and for normal users the workflow in general. NOTE ASIDE: My installer uses CMAKE for building and not MAKE which is deprecated and might disappear at any time in a future version.

duca commented on 2011-12-26 21:05

Hello hseara,
Is there any particular reason to prefix it to /usr/local when the archlinux default is /usr.

xyproto commented on 2011-12-14 17:26

Moved from [community] in connection with the Christmas Cleanup