Package Details: gromacs 2024.2-3

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: 23
Popularity: 0.000022
First Submitted: 2011-12-14 17:03 (UTC)
Last Updated: 2024-08-26 07:48 (UTC)

Dependencies (14)

Required by (1)

Sources (1)

Latest Comments

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hseara commented on 2011-12-27 09:24 (UTC)

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 (UTC)

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 (UTC)

Moved from [community] in connection with the Christmas Cleanup https://wiki.archlinux.org/index.php/Christmas_Cleanup.

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