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

[Tamas Karpati]

Dear Mark,

Somehow I felt that I should have read the Manual.... thanks :)

Bin, pelase forget my post.
  t


On Mon, Aug 4, 2014 at 1:39 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 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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