[gmx-users] Any way to use GROMACS 4.6.x and 5 together

[Mark Abraham]

Just sourcing the corresponding GMXRC when you want to switch is a quicker
and easier solution!

Mark


On Mon, Aug 4, 2014 at 7:08 AM, Tamas Karpati <tkarpati at gmail.com> wrote:

> Dear Bin,
>
> On Sat, Aug 2, 2014 at 12:44 PM, massimo sandal <devicerandom at gmail.com>
> wrote:
> > Compile them with different suffixes? So that you have binaries like
> > mdrun_46 and mdrun_50 ?
>
> Additional tip: if you don't want to rename all the executables
> you may simply create a soft link to one of the install folders,
> then -when need to change- remove it then re-create with the other one.
>
> In detail: I have the following lines in my /home/myname/.bashrc:
>
> export PATH=${PATH}:${HOME}/gromacs_bin/bin
> export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${HOME}/gromacs_bin/lib
>
> I have two (in fact more) compiled versions: gromacs-4.6.6_bin and
> gromacs-5.0_bin. When I want to use the 4.6.6 version:
>
> rm -f ~/gromacs_bin
> ln -s ~/gromacs-4.6.6_bin ~/gromacs_bin
>
> Then to switch to the other:
>
> rm -f ~/gromacs_bin
> ln -s ~/gromacs-5.0_bin ~/gromacs_bin
>
> If you're in a unix shell, you need to re-open it for .bashrc to take
> effect.
>
> I assumed you're running GROMACS under some Linux/Unix platform
> but probably the same can be achieved on any other OS.
>
> Hope this helps,
>    t
>
> > On 2 Aug 2014 00:32, "Bin Liu" <fdusuperstring at gmail.com> wrote:
> >
> >> Dear everyone,
> >>
> >> I am having trouble with putting GROMACS 4.6.x and 5 together. If I put
> >> these two lines in .bashrc file,
> >>
> >> source /usr/local/gromacs4.6.5/bin/GMXRC
> >> source /usr/local/gromacs5.0/bin/GMXRC
> >>
> >> The second line will undo the work by the first line, i.e., I can use
> only
> >> gmx order of GROMACS 5 (for example), not g_order of GROMACS 4.6.5
> >>
> >> Is there any way to let these two versions work together? Or I should
> just
> >> put both directories in the PATH environment variable? Thanks.
> >>
> >> Cheers,
> >>
> >> Bin
> >> --
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> >>
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