Hi Chinh,
This is because the names of H atoms in your PDB file doesn’t follow the PDB version 3.0 style. Which software did you use to add hydrogens? I suggest you to use the H++ web server: http://biophysics.cs.vt.edu/ <http://biophysics.cs.vt.edu/>.
Kind regards,
Pengfei
> On Sep 4, 2017, at 6:09 AM, Lê Ngọc Chính <lengocchinh2306.gmail.com> wrote:
>
> Dear
> I have met this error when using MCPB.py
> ******************************************************************
> * *
> *=======================Building models==========================*
> * *
> ******************************************************************
> ***Creating the small model...
> It contains the residue 90-HID as sidechain coordinated.
> It contains the residue 221-GLN as sidechain coordinated.
> It contains the residue 223-TYR as sidechain coordinated.
> It contains the residue 233-CU as keeping sidechain and CO group.
> It contains the residue 234-HIC as keeping sidechain and NH group.
> Totally there are 70 atoms in the small model.
> Totally there are 259 electrons in the small model.
> ***Creating the standard model...
> It contains the residue 90-HID as normal.
> Traceback (most recent call last):
> File "/home/admin/Duc/amber16/bin/MCPB.py", line 562, in <module>
> premol2fs, cutoff, watermodel, 2, largeopt, sqmopt, smchg, lgchg)
> File
> "/home/admin/Duc/amber16/lib/python2.7/site-packages/mcpb/gene_model_files.py",
> line 1742, in gene_model_files
> bdedatms, libdict, autoattyp)
> File
> "/home/admin/Duc/amber16/lib/python2.7/site-packages/mcpb/gene_model_files.py",
> line 1319, in build_standard_model
> attype = libdict[resname + '-' + atname][0]
> KeyError: 'HID-H01'
>
> Can you help me to solve it? Thanks so much.
> --
> Chính
> <HIC.frcmod><CU.mol2><4opb.pdb><HIC.mol2><4opb_fix1.pdb><CU.in>_______________________________________________
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Received on Tue Sep 05 2017 - 06:00:03 PDT
