[gmx-users] About .rtp File

João Martins joaomartins139 at gmail.com
Tue Sep 16 08:24:05 CEST 2014

You need to create the R21.rtp and place it in the same folder as your
forcefield. You also need to edit your residuetypes.dat inside your
forcefield for pdb2gmx to know what to do with that type of molecule. Other
than that, and if I didn't forget anything, you just need to add any new
atomtypes, bond, angles or dihedrals you created for your molecule.

*Joao Martins*

joaomartins139 at gmail.com

On Tue, Sep 16, 2014 at 5:45 AM, Mohd Farid Ismail <
mohd.farid.ismail at yandex.com> wrote:

> Hi, how would one use the .rtp file with pdb2gmx?  Is pdb2gmx supposed to
> just find the .rtp file in the local directory?
> I wanted to create an entry for a new residue using oplsaa.  However,
> (assuming I build the .rtp file correctly), the pdb2gmx file wouldn't
> recognized the residue 'R21' with the error "Residue 'R21' not found in
> residue topology file.  The file R21.rtp is in the local directory.
> --
> Mohd Farid Ismail
> mohd.farid.ismail at yandex.com
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