[gmx-users] Cannot find position restraint restraint.gro

[Baolin Huang]

Well done. Thanks for your help.
 




------------------
 
Dr. Baolin Huang
Lecturer, School of Life Sciences, Guangzhou University
Guangzhou 510006, P.R. China
 

 
 


 
 
 
------------------ Original ------------------
From:  "Alex"<nedomacho at gmail.com>;
Date:  Sun, Jul 1, 2018 03:11 PM
To:  "gmx-users"<gmx-users at gromacs.org>; 

Subject:  Re: [gmx-users] Cannot find position restraint restraint.gro

 
The error is self-explanatory: new versions require a set of coordinates 
to be used with restraints, i.e. when using grompp, you have to use -r 
to specify these coordinates in addition to -c. The error message even 
suggests the simplest solution: instead of -c stuff.pdb use -c stuff.pdb 
-r stuff.pdb

Alex

On 7/1/2018 12:57 AM, Baolin Huang wrote:
> Hi guys,
> How to fix the problem as following:
> 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.
>   
> Kind regards,
> Baolin
>   
>
>
>
>
> ------------------
>   
> Dr. Baolin Huang
> Lecturer, School of Life Sciences, Guangzhou University
> Guangzhou 510006, P.R. China
> Email:hblin at gzhu.edu.cn
> Phone:+86-13917508029

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