[gmx-users] atoms over 100,000

Albert mailmd2011 at gmail.com
Thu Oct 9 16:40:04 CEST 2014


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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