On Wed, Sep 13, 2017, jacky zhao wrote:
> Loading PDB file: ./wt_for_simulation.pdb
> Created a new atom named: HXT within residue: .R<CALA 115>
> Created a new atom named: HXT within residue: .R<CGLU 229>
You have atoms named HXT in residues 115 and 229. These are not part of any
Amber residue libraries, so tleap doesn't know what to do with them.
In a separate email, you say that you deleted these atoms and continued
the simulation. That's likely to be the right thing to do, but you should
try to see why those atoms came up in the first place. Do you perhaps require
a neutral C-terminal residue?
....dac
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Received on Wed Sep 13 2017 - 06:30:04 PDT
