On 12/05/2011 2:43 AM, Gavin Melaugh wrote:
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)
I doubt it. I think each particle excludes itself in the list. Make a
simple system where you can compute the exclusions by hand and see what
the data structure is doing. Then vary it until you're happy with your
deductions.
Mark
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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