[gmx-users] Fatal error: Cannot find position restraint file restraint.gro

[Justin Lemkul]

On 2/8/19 9:36 AM, Edjan Silva wrote:
> Dear users.
>
> I can not execute the following command:
>
> $ gmx grompp -f nvt.mdp -c em.gro -p topol.top -o nvt.tpr
>
> The error message that appears is:
> -------------------------------------------------------------------------------------------------
> Program:     gmx grompp, version 2019-beta3
> Source file: src/gromacs/gmxpreprocess/grompp.cpp (line 1912)
>
> Fatal error:
> Cannot find position restraint file restraint.gro (option -r).
>  From GROMACS-2018, you need to specify the position restraint coordinate
> files
> explicitly to avoid mistakes, although you can still use the same file as
> you
> specify for the -c option.
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> ----------------------------------------------------------------------------------------------------
>
> It was not clear how to generate the restraint.gro file.
> I hope everyone helps.

The fatal error is quite verbose. You need to specify the origin of the 
restraints via -r. In previous versions, -r and -c were assumed to be 
the same, but this is no longer the case. My tutorials reflect the new 
requirements. Please check them out, e.g. 
http://www.mdtutorials.com/gmx/lysozyme/index.html

-Justin

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Justin A. Lemkul, Ph.D.
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