[gmx-users] connectivity issue

Fitsiou, Eleni e.fitsiou at lancaster.ac.uk
Fri Dec 14 13:38:39 CET 2018


I think it is probably a visualisation issue ..If the bond is not in the topology, then you are fine. VMD for example uses a criterion based on the distance to show the bonds. 

Best, Eleni 
> On 14 Dec 2018, at 11:12, antonia vyrkou <avyrkou at gmail.com> wrote:
> 
> Hello,
> 
> I am a bit puzzled by the following problem
> 
> After the energy minimization,  in one type of molecules, appear two bonds
> that should not exist. If I visualize the pdb before the minimization
> everything is normal. After the minimization this problem appears.
> I checked the ffbonded.itp, the aminoacids.rtp, and the the .itp files, and
> all connectivity is normal.
> 
> Any ideas?
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.



More information about the gromacs.org_gmx-users mailing list