[gmx-users] Regarding AIB RESIDUE NOT FOUND IN RESIDUE TOPOLOGY DATABASE
Mark.Abraham at anu.edu.au
Mon Jan 9 09:24:42 CET 2012
On 9/01/2012 6:44 PM, ajaniharesh at gmail.com wrote:
> Hello sir,
> I am using gromacs 4.5.3 version.
> I am doing 12 amino acid peptide simulation. But my peptide have some non standard amino acid like AIB,NLE
> After fire pdb2gmx comand i am getting follwing error in simulation.
> ''Residue NLE not found in residue topology database.''
> What to do next for this error ?
> Can I have to use prodrg for non standar amino acid ?
Possibly, but you will have to convert some file formats to use it with
pdb2gmx, and it is unwise to rely on the results of PRODRG without
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