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
>
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