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Published 20 hours ago • verified publisher icon marrink-lab

Intresting parsing behaviour

Open fgrunewald opened this issue 3 years ago • 0 comments

Zero as atom-index is ignored and all interactions are shifted by 1. For example,

[ atoms ] ;idx atomtype atomname 0 CH2 EC1 1 OE O1 2 CH2 EC2 [ bonds ] 0 1 1 2

Will produce the interactions in bonds EC1 EC2 and O1 EC1. This is quite a curious behavior. In any case when doing the documentation of the format we should mention this. Or even better make a warning.

fgrunewald avatar Sep 09 '20 09:09 fgrunewald