[gmx-users] Covalent bonds between topology files
Mark.Abraham at anu.edu.au
Tue Sep 26 02:08:29 CEST 2006
wjallen at vt.edu wrote:
> Everything has been working well, the whole structure can be minimized and
> processed so I know I have not made any errors yet. But, this is where I am
> stuck. I need to covalently bind an atom in the FAD molecule to a residue in
> the protein chain before I start minimizing anything. Any suggestions on how
> to approach this would be greatly appreciated!
All atoms involved in bonded interactions must be defined within the
same [ molecule ] segment. Thus you will need to go back and generate a
[ molecule ] segment that has this, and the atoms numbered correctly (so
you can't just concatenate).
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