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

[Yunfeng Hu]

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