[gmx-users] creation coordinate file with special distance between system components

Mark Abraham mark.j.abraham at gmail.com
Wed Mar 19 09:40:15 CET 2014


Use editconf before solvating
On Mar 19, 2014 9:09 AM, "Atila Petrosian" <atila.petrosian at gmail.com>
wrote:

> Dear all
>
> My system contains protein and ligand. I know if I do MD simulation,
> distance between protein and ligand will change. I want to have some
> coordinate files (gro file) such that in each of coordinate files, distance
> between protein and ligand be a special value.
>
> For example,
>
> coordination file number                 distance
> ------------------------------                 -----------
> 1                                                    0.05
> 2                                                    0.1
> 3                                                    0.15
> 4                                                    0.2
> .
> .
> .
> 98                                                  4.9
> 99                                                  4.95
> 100                                                5
>
>
> Is there a tool in gromacs which do this issue?
>
> I do not like use pull code.
>
> Any help will highly appreciated.
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