[gmx-users] atoms over 100,000

[Erik Marklund]

Hi,

Atom indices in gro files aren't actually used by the gromacs tools. Hence going over 100,000 is not a problem.

Kind regards,
Erik


Erik Marklund, PhD
Postdoctoral Research Fellow, JRF

Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road
Oxford
OX1 3QZ

On 9 Oct 2014, at 15:31, Albert <mailmd2011 at gmail.com> wrote:

> Hello:
> 
> I've got a very huge system with atoms over 100,000. Here is what I found in my .gro file:
> 
> 
> 12704SOL    HW199997   5.692   0.632  15.656 -0.8133 -2.1763  1.0219
> 12704SOL    HW299998   5.581   0.622  15.553  0.9523 0.7090 -1.3100
> 12705SOL     OW99999   1.756   7.289   4.193  0.1369 0.3054 -0.7657
> 12705SOL    HW1    0   1.764   7.316   4.285 -0.4818 -0.1074 -0.5876
> 12705SOL    HW2    1   1.821   7.343   4.147  0.0391 0.9420 -0.1781
> 12706SOL     OW    2   6.348   1.949   3.067 -0.0236 -0.0126 -0.9009
> 12706SOL    HW1    3   6.368   1.856   3.071 -0.6923 -0.1107  0.3545
> 
> 
> I am going to define several atoms which are after index 100,000. I am just wondering how can we define those atoms correctly?
> 
> thank you very much.
> 
> Albert
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