[gmx-users] Automated Topology Builder
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/
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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