[gmx-users] Problem with running Gromacs v. 5

[Mark Abraham]

Hi,

On Tue, Feb 16, 2016 at 9:55 AM Mehrnoosh Hazrati <
mehrnoosh.hazrati at modares.ac.ir> wrote:

> Dear Gromacs users,
>
> I had to use newer version of Gromacs, so I install Gromacs 5.1.2 package.
> During installation I got no error. But I have serious problem with using
> it!! Since I always used older version of Gromacs that was somehow user
> friendlier!!
>

Different is necessarily unfriendly ;-)


> My problem is how can I run gromacs from an specific folder?!
>

http://manual.gromacs.org/documentation/5.1.2/install-guide/index.html#getting-access-to-gromacs-after-installation


> My installation path is:
> root at linux:/source/gromacs-5.1.2/build
>

Don't try to install into your build tree. 5.1.2 should refuse to do so,
anyway.


> Now I want to use it out of root and in my project folder! ( in previous
> version of Gromacs you just use "make lincs" after installation, and
> that's

all! It worked wherever you wished!)
>

That worked because by default the symlinks were made from a location that
was often in people's PATH variable. That's still true if you install into
somewhere in your PATH. But making symlinks no longer make sense now that
there's only two binaries installed - gmx plays the role of the symlinks.
http://manual.gromacs.org/documentation/5.1.2/user-guide/cmdline.html

Mark

Thank you in advance
>
> Mehrnoosh
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