[gmx-users] exclusions

[Gavin Melaugh]

Regarding my earlier post- If someone could confirm.
Taking into account that atom indices start from zero.
Then excls[0] = exclusions centred around atom 1.
[0..12] = there are 13 exclusions each one labelled form 0-12.
I then assume that you read the exclusions with respect to atom 0
(actual index =1)

In the next set do you read the exclusion with respect to atom 1 (actual
index =2).
and so on ....


Many thanks in advance

Gavin
Gavin Melaugh wrote:
> Hi all
>
> I am cheking the non binary version topol.tpr form grompp and I was
> wondering what the following format for the exclusion section signifies?
>
> excls:
>          nr=228
>          nra=1920
>          excls[0][0..12]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 15, 16}
>          excls[1][13..25]={0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 15}
>
>
> Also I take it, that this is a result of nrexcl =3
>
> Cheers
>
> Gavin
>