[gmx-users] Cannot find position restraint file restraint.gro (option -r).

[Mark Abraham]

Hi,

We were hoping that "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" would be self explanatory. Which bit needs
clarification?

Mark

On Sat, Feb 10, 2018, 09:21 Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:

> Hello,
>
> 1] I have installed the latest version of gromacs (gromacs 2018), and when
> i give the command,
> gmx grompp -f nvt.mdp -c em.gro -p topol.top -o nvt.tpr
>
> I am getting the error as:
> Program:     gmx grompp, version 2018
> Source file: src/gromacs/gmxpreprocess/grompp.cpp (line 2008)
> 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.
>
> 2] But if i give the same command (gmx grompp -f nvt.mdp -c em.gro -p
> topol.top
> -o nvt.tpr) in gromacs 2016.2, the compilation is working fine without any
> errors.
>
> So, how should i define position restrains coordinates explicitly..??
> how do i solve this issue..??
>
> Any suggestions are appreciated.
> --
> With Best Regards,
>
> DILIP.H.N
> Ph.D. Student
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