[gmx-users] ATB

Vasiliy Znamenskiy znamenski at gmail.com
Wed Apr 1 14:30:04 CEST 2015

Dear All

Does the type of chemical bond (single, double, triple), built by JSME
Molecular Editor, directly influence on the final results of Automated
Topology Builder (http://compbio.biosci.uq.edu.au/atb/ ), 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?

Thank you,

More information about the gromacs.org_gmx-users mailing list