[gmx-users] new molecule rtp and itp files?

Milton Taidi Sonoda msonoda at iqm.unicamp.br
Tue Jan 13 11:28:01 CET 2004

Could I add the new bonded ff parameters in the rtp file?
I should say that the new parameter are different from
the xxxtypes present in the ffxxxbon.itp.
Do I have to define new xxxtypes for these parameters in
the ffxxxbon.itp, or the values readed in the rtp are OK?

David wrote:

>On Mon, 2004-01-12 at 20:39, Milton Taidi Sonoda wrote:
>>I'm new on GROMACS and I guess I have a very simple question.
>>If I had to deal with am non-aminoacid new molecule with different
>>forcefield parameters absent in the ffxxxbon.itp and ffxxxnb.itp files,
>>do I had to put the new molecule structure in the ffxxx.rtp and
>>in the same time construct a newmolecule.itp file to include in the
>>topology file?
>One of those is enough. If you have a new molecule, an itp file is
>easier. Use prodrg for that. For a protein building block you need to
>make an rtp entry.
>>Thank's in advance
>>Milton Taidi Sonoda
>>gmx-users mailing list
>>gmx-users at gromacs.org
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