[gmx-users] about the bond connection between different groups

Justin A. Lemkul jalemkul at vt.edu
Wed Apr 22 02:49:35 CEST 2009

He, Yang wrote:
> Hi all users,
> I wonder whether it is allowed to define the bond connection between different group in gromacs. Suppose atom A is in group1 and there is another atom B in group2 .Then, I want to define bond between atom A and B. I am not sure whether this is available in gromcas.

You'll have to elaborate on what you want to do.  Bonds are easily defined 
within the topology.  Bonds between distinct molecules require a merged 
topology, which is a bit more complicated.


> Thank you for  any suggestions about that.
> Yang
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list