On Fri, Mar 20, 2020, Thomas Gaillard wrote:
>
>I was wondering what is the use of the TREE_CHAIN_CLASSIFICATION
>parameter of the prmtop. Can it be safely modified or does it have an
>impact on the calculations?
>I would indeed like to use this field as a selection flag, to be able to
>define arbitrary selections for restraints, as suggested by Jason Swails
>in message 201501/0325 of the mailing list, with something like:
I'm pretty sure that nothing depends on this; in sander, the only place
I see the information used is in calls to rgroup(), that is, as input
data to atomic selection. So, if you modified the TREE_CHAIN info, and
then used that in a search criteria, that ought to work.
...good luck....dac
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Received on Fri Mar 20 2020 - 06:30:02 PDT
