[gmx-users] Updating/upgrading GROMACS

Gregory Poon gpoon at gsu.edu
Fri Mar 3 12:49:08 CET 2017

Hi Szilárd,

Many thanks for the idea to keep the multiple versions!


On 3/2/17 2:22 PM, Szilárd Páll wrote:
> Hi Gregory,
> If you have installed in the default system location, you definitely
> should clean up before you install a new version (if you did not
> change the default path, you can just remove /usr/local/gromacs).
> However, you can keep multiple installations and simply use whichever
> you need? All you need to do is pass e.g.
> -D CMAKE_INSTALL_PREFIX=/somepath/gromacs-2016.2
> to the cmake invocation and before using the new installation do
> source /somepath/gromacs-2016.2/bin/GMXRC
> This way you can easily switch between versions, compare, or keep
> working concurrently on different projects with the same version that
> you started out with!
> Cheers,
> --
> Szilárd
> On Thu, Mar 2, 2017 at 6:02 PM, Gregory Poon <gpoon at gsu.edu> wrote:
>> Hello all:
>> I would like to get some advice on updating/upgrading an existing GROMACS
>> installation.  I realize that this may actually be a more general
>> UNIX/ubuntu question, but I really would like to not foul this up on the
>> local machines that we really need to keep running. In particular, could I
>> do something as naive-sounding as renaming the existing folder in
>> /usr/local/ and proceeding with a new installation?  Would linking to the
>> GPU library complicate matters?
>> If it matters, we have machines that are running 5.1.4 and 2016.1 that I
>> would like to have 2016.2 running.
>> Many thanks in advance,
>> Gregory
>> --
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*Gregory M. K. Poon, PhD, RPh*
Associate Professor
Departments of Chemistry and Nutrition | Georgia State University
NSC 414/415/416 | 50 Decatur St. SE, Atlanta, GA 30302
P.O. Box 3965 | Atlanta, GA 30303
Ph (404) 413-5491 | gpoon at gsu.edu <mailto:gpoon at gsu.edu>

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