[gmx-developers] 【file tpx versio】how to convert the version

[Justin Lemkul]

Please post usage questions to gmx-users, not gmx-developers.  I will CC this 
reply to gmx-users and ask that the discussion continue there.

On 2/26/13 12:05 PM, 何斌 wrote:
>
> Hi:
>      everyone.
>      I has got that the error:
> ///////////////////////////////////////////////////////////////////////////////////////////////////////
>
> Back Off! I just backed up 1.2.log to ./#1.2.log.2#
> Reading file gmx_workload2.tpr, VERSION 4.0 (single precision)
> Note: file tpx version 58, software tpx version 83
>
> Converting input file with group cut-off scheme to the Verlet cut-off scheme
>
>
> Converting switched or shifted interactions to a shifted potential (without
> force shift), this will lead to slightly different interaction potentials
>
> -------------------------------------------------------
> Program mdrun, VERSION 4.6
> Source code file: /home/shwzhou/gromacs/gromacs-4.6/src/kernel/runner.c, line: 741
>
> Fatal error:
> Will not convert old tpr files to the Verlet cut-off scheme with free-energy
> calculations or implicit solvent
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> /////////////////////////////////////////////////////////////////////////////////////////////////////
>
>
> what is more,I can not find the way to solve it in the error pages.
> I have got the idea that I can wrtie an app to translate it to a newer version
> ,but I do not konw the binary structure of it.
> so,if you can provide me a way to solve this problem or tell me how I can write
> such an app to make it?

Why re-invent the wheel?  Re-create the .tpr file by using a consistent version 
of Gromacs.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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