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

Tom Lenaerts tlenaert at vub.ac.be
Sun Mar 11 11:40:28 CET 2007

>I suspect that in order to have pdb2gmx find the modified files, Tom 
>needs to make a full copy of the gromacs/share/top directory in his own 
>filespace, set the environment variable GMXLIB to that path, and then to 
>edit as necessary.

Are there any examples online which I could use as a guide to add the residue?  I obtained an .itp file from the HIC-up server for PTR but that format seems to differ from the .rtp format. Are there for instance scriitps available to make this conversion?


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