[gmx-users] How to use gmx convert-tpr for GMX5.0.4

[Mark Abraham]

On Fri, Dec 26, 2014 at 4:33 AM, Smart Eagle <wangykoo at gmail.com> wrote:

> Hi all,
>    I can use tpbconv to restart or extend simulations for GMX 4.x version.
> Now I have installed the newest verion of GMX 5.0.4, and I found the
> tpbconv com‍mand had been changed into "gmx convert-tpr".  But when I use
> this gmx convert-tpr I got the above error:‍
>
>
> $ gmx convert-tpr -h
> -bash: gmx: command not found‍
>

Just like you needed to do with 4.x, you need to set up your environment to
find the installation you've made. bash is telling you that you haven't
done that, because it can't find gmx in your PATH environment variable. See
http://www.gromacs.org/Documentation/Installation_Instructions#getting-access-to-gromacs-after-installation

Mark


>
> the information of the GMX I installed is :
> GROMACS:      gmx tpbconv, VERSION 5.0.4
> Executable:
>  /lustre/software/gromacs/gromacs-5.0.4/GPU/impi_fftw_sse2/bin/gmx_
>
>                          mpi
> Library dir:
> /lustre/software/gromacs/gromacs-5.0.4/GPU/impi_fftw_sse2/share/gr
>
>                        omacs/top
>
> ‍so is there anybody who can give me a suggestion on how to use this new
> command "gmx convert-tpr"?  Thank you very much!
>
>
> cheers
> Yukun Wang
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