[gmx-users] What does column 'cgnr'(in topology file) mean?

[Dallas Warren]

>[ atoms ]
>;   nr      type  resnr resid  atom  cgnr   charge     mass
>      1        OM     1  GDP     O2B     1   -0.941   15.9994
>      2         P     1  GDP      PB     1   1.334    30.9738
>      3        OM     1  GDP     O3B     1   -0.975   15.9994
>      4        OM     1  GDP     O1B     1   -1.043   15.9994
>      5        OA     1  GDP     O3A     2   -0.482   15.9994
>........
>
>What does column 'cgnr'(in topology file) mean?
>How should I assign the number for 'cgnr'?

Charge Group NumbeR

All atoms within the same charge group have the same number.  In the 
example above it looks like it is the PO3 grouped together ....

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
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