On 17/02/2012 10:27 PM, francesca vitalini wrote:
Hi all!
I encounter this error while running pdb2gmx on GROMACS3.3.1 with
ffG53a6m il forcefield modificato per la reverse transformation.
Fatal error:
Residue 'NME' not found in residue topology database
I know I should add it to the .rtp file, but I don't know exactly how
to do that, any help?
Check the .rtp in case it has this residue under a different name (often
NAC). Otherwise, you need to check out the relevant part of chapter 5 of
the manual, and proceed by analogy from the other C-terminal capping
residues that are there.
Mark
Otherwise, I'm actually just looking for a toy system with which just
play around as I'm having issues with the reverse transformation. Any
suggestion for a pdb? thanks!
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