Thanks for your answer.
The residue is named correctly.
I tried (just to understand what is going on) to change the residue name from HIE to HIS.
In both cases, tleap adds an atom called HD1 to the residue and generates the error.
-----Original Message-----
From: Hannes Loeffler [mailto:Hannes.Loeffler.stfc.ac.uk]
Sent: Freitag, 26. Februar 2016 11:34
To: amber.ambermd.org
Subject: Re: [AMBER] Problem with HIS/HIE residue and ff14SB force field
On Fri, 26 Feb 2016 10:20:02 +0000
"Casalini Tommaso" <tommaso.casalini.chem.ethz.ch> wrote:
> Dear Amber users and developers,
> I have a problem when I use tleap in order to load the pdb file of a
> protein containing HIE or HIS residues. When I load the protein with
> the loadpdb command, tleap creates a new atom called HD1 for the HIE
> residue.
Is the residue named correctly in the PDB file, i.e. HIE? What does leap say what name that residue has?
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Received on Fri Feb 26 2016 - 03:00:05 PST
