[gmx-users] NME not found in rtp
Mark.Abraham at anu.edu.au
Fri Feb 17 13:44:20 CET 2012
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.
> 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!
More information about the gromacs.org_gmx-users