[gmx-users] charge groups

[Gavin Melaugh]

Hi all

Do atoms belonging to the same charge group have to be indexed
consecutively in the topology file or can you have the following.

[atoms]
   1       CA       1   CGE        CA       1     -0.1150     12.0110
    2      CB       1   CGE        CB       1      0.0000     12.0110
    3      CA       1   CGE        CA       2     -0.1150     12.0110
    4      CB       1   CGE       :wq
 CB       2      0.0000     12.0110
    5      CA       1   CGE        CA       3     -0.1150     12.0110
    6      CB       1   CGE        CB       3      0.0000     12.0110
    7      HC       1   CGE        HC       1      0.1150      1.0080
    8      CU       1   CGE        CU      13      0.2650     13.0190
    9      NU       1   CGE        NU      13     -0.5970     14.0070
   10      HC       1   CGE        HC       2      0.1150      1.0080
   11      CU       1   CGE        CU      14      0.2650     13.0190
   12      NU       1   CGE        NU      14     -0.5970     14.0070
   13      HC       1   CGE        HC       3      0.1150      1.0080

Cheers

Gavin