[gmx-users] how to add a PTR residue into the gromacs simulations

Marc F. Lensink lensink at scmbb.ulb.ac.be
Sun Mar 11 00:00:52 CET 2007

hi tom,

> the pdb2gmx is unable to convert a peptide bound to a protein because it does not recognise the PTR (phosphotyrosine) in the peptide.  Gromacs manual says that you can only resolved this
> by changing the adding the residue to the rtp files.  The problem now is that I do not have writing privileges for these files on our University  cluster.  Is there any other (easy) way to resolve this?

copy the files you want to edit into your working directory.


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