[gmx-users] Re: same residue number for two water molecules

[Yunfeng Hu]

I just found that when the number of water molecules exceeds 9999 it 
starts from 0 again.

On Oct 19, 2004, at 10:38 AM, Yunfeng Hu wrote:

> Hi I used trjorder to generate a pdb file that shows the distance 
> between solvent and ligand. However there are more than one water that 
> shares the same residue number as others. Though the total number of 
> water molecules remains same through the simulation, why does the 
> residue number change? Thanks.
>
> ATOM  32993  OW  SOL   430      46.060  23.000  35.490  1.00  0.79
> ATOM  32994  HW1 SOL   430      45.460  23.020  36.290  1.00  0.79
> ATOM  32995  HW2 SOL   430      46.230  23.930  35.170  1.00  0.79
> ...
>
> ATOM   2993  OW  SOL   430       3.650   5.170   5.250  1.00  4.70
> ATOM   2994  HW1 SOL   430       3.880   4.210   5.090  1.00  4.70
> ATOM   2995  HW2 SOL   430       2.790   5.220   5.760  1.00  4.70
>
>
> Eric
>
>