[gmx-users] Automated Topology Builder

Vasiliy Znamenskiy znamenski at gmail.com
Wed Apr 1 18:38:58 CEST 2015


Does the type of chemical bond (single, double, triple), built by JSME
Molecular Editor, directly influence on the final result of Automated
Topology Builder (http://compbio.biosci.uq.edu.au/atb/
<http://l.facebook.com/l.php?u=http%3A%2F%2Fcompbio.biosci.uq.edu.au%2Fatb%2F&h=3AQHGUjVC&enc=AZO9vnmWW4TBCf-1p5WFLb_4CDzBGJr9cJWyDiP2Id26WmHu9IVF6BjtrzaasTGcbUKyuv7EF27oLJ7k41Ak7e4AQaYXTYN0vghQ82qnjrDuZu8ea-DIZxngIQtNBTXWi9N0hh9KydKzqsU5uBuSAYWLg1HQYxfHqe4ZKsBQtVzTkw&s=1>),
not by number of built protons?
I built a molecule with a some double bond, number of protons is correct,
however finally ATB's "Show structure" option shows this bond as a single
bond, however number of protons there as for a double bond.
Is it an error of visualization only or built topology files have errors?


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