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

[Tamas Karpati]

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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