[gmx-developers] charge groups

[Valentin Gogonea]

Thank you Gerrit,

Actually, you gave  me all the information I need it.

Cheers,

Valentin

>
> Hi  Valentin
>
> It might be handy to have a look at my gromacs sheets
> (http://md.chem.rug.nl/~groenhof/blocks.html) while reading this.....
>
> In topology.h the topology is defined and one part of it is the
> charges groups:
>
> top struct: (include/types/topology.h)
>
> ..
> blocks[ebNR] (ebNR is the number of diffent blocks used in gmx)
> ..
>
> number ebCGS (see gmxlib/names.c) of this block array is the
> chargegroup block.
>
> Charge groups is a block (block.h).
>
> block struct: (include/types/block.h)
> nr
> index[]
> nra
> a[]
>
> So charge group i contains the atoms a[index[i]] until
> a[index[i+1]]. The elements of a[] are the atomnumbers of these
> atoms.
>
>
> I hope I helped you a bit in the right direction,
>
> groetjes,
>
> Gerrit
>
>
>
>