[gmx-users] .gro => atom number

[Chih-Ying Lin]

Hi

.gro file

MD of 2 waters, t= 0.0
6
    1ABC OW1    1   0.126   1.624   1.679  0.1227 -0.0580  0.0434
    1ABC HW2    2   0.190   1.661   1.747  0.8085  0.3191 -0.7791
    1ABC HW3    3   0.177   1.568   1.613 -0.9045 -2.6469  1.3180
    2ABC OW1    4   1.275   0.053   0.622  0.2519  0.3140 -0.1734
    2ABC HW2    5   1.337   0.002   0.680 -1.0641 -1.1349  0.0257
    2ABC HW3    6   1.326   0.120   0.568  1.9427 -0.8216 -0.0244
   1.82060   1.82060   1.82060

                        ^
                        ||
   atom number (5 positions, integer)


Since .top only define the force field by the atom number set (1,2,3).


Should this atom number set become =>
1                           1
2                           2
3        =>               3
4                           1
5                           2
6                           3



Thank you
Lin