[gmx-users] how to generate a .itp file wiht new bond?

Marco Ceruso mceruso at physbio.mssm.edu
Wed Sep 24 21:51:01 CEST 2003

I think you can try to add a description for this bond in the specbond.dat
file ($GMXSHARE/top; make a local copy of it in your workdir) and run

-----Original Message-----
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of jiancong
Sent: Wednesday, September 24, 2003 3:00 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] how to generate a .itp file wiht new bond?


In my structure, there is a new bond between NE2 of histidine and CE2 of
tyrosine which are 3 amino-acid far from each other. How can I generate a
itp file with this new bonding included?


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