[gmx-users] .coordinate(gro) file

[Fitsiou, Eleni]

Hi, did you change the total number of atoms in your file ?
(the second line at the top of the gro file?)

Best, Eleni 
> On 5 Nov 2017, at 20:33, rose rahmani <rose.rhmn93 at gmail.com> wrote:
> 
> Hi
> 
> I have structure.gro file
> 
> 32
> .
> .
> .
> 
>   0ZnS    S29   29   0.000   0.191   2.029
>    0ZnS    S30   30   0.000   0.574   2.029
>    0ZnS   Zn31   31   0.000   0.000   2.164
>    0ZnS   Zn32   32   0.000   0.383   2.164
>   0.00000   0.00000   0.00000
> 
> and AA.gro
> 
> PRODRG COORDS
>   12
>    1PDB  O        1   0.147   2.267   0.468
>    1PDB  C        2   0.182   2.373   0.415
>    1PDB  OC       3   0.151   2.486   0.453
>    1PDB  CA       4   0.318   2.368   0.351
>    1PDB  N        5   0.390   2.383   0.475
>    1PDB  H2       6   0.368   2.471   0.516
>    1PDB  H3       7   0.488   2.379   0.457
>    1PDB  H1       8   0.364   2.309   0.538
>    1PDB  CB       9   0.343   2.234   0.282
>    1PDB  CG2     10   0.255   2.218   0.157
>    1PDB  OG1     11   0.480   2.228   0.243
>    1PDB  HG1     12   0.499   2.141   0.197
>   0.53100   0.53100   0.53100
> and i want to make one coordinate file for both of them(like
> protein-ligand tutorial)
> 
> but when i copy structure.gro to the end of AA.gro to make>>>complex.gro, i
> cant check it in any viewer like VMD,it seeems that complex.gro is not
> correctly modified,could you please tell me what is wrong?!
> 
> Thank you
> -- 
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