[gmx-users] pdb2gmx

[herbst at fhi-berlin.mpg.de]

Hello,

I tried to create a .top file from a .pdb file for a small molecule (32
atoms) with pdb2gmx.:

pdb2gmx -f 81 -o 81 -p 81

For it is not a standard amino acid, I added the structure of the molecule
to ffgmx.rtp named 81, but pdb2gmx does not recognize the molecule.  The
same error appears as before I added the molecule structure to ffgmx.rtp:

Fatal error: Residue '2' not found in residue topology database

Any ideas?
Thanks,
Anna