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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
- chemical/x-mol2 attachment: CU.mol2
- application/octet-stream attachment: CU.in
Received on Mon Sep 04 2017 - 04:30:03 PDT
