[AMBER] KeyError: 'A' (MCPB.py)

From: Sushi Shilpa <sushishilpa.gmail.com>
Date: Mon, 29 May 2017 18:05:33 +0530


I'm trying to use MCPB.py on a complex with a As and three CYS, but I am
receiving the error as shown below when the "MCPB.py -i xyz.in -s 1"
command is entered. I am using Amber 14 with AmberTools 15 on a Linux and
Python 2.7.

The xyz.in file looks like:

original_pdb xyz_fixed_H.pdb

group_name xyz

cut_off 4

ion_ids 1

ion_mol2files AS.mol2

naa_mol2files AS.mol2 WAT.mol2

The error message is as follows:

Totally there are 25 atoms in the sidechain model.
Traceback (most recent call last):
 File "/home/camp/Desktop/Amber14/amber14/bin/MCPB.py", line 555, in
   cutoff, watermodel, 2, largeopt, sqmopt, scchg, lgchg)
line 1713, in gene_model_files
   scresant, scresact, scresknh, screskco, scchg, outf, sqmopt)
line 1214, in build_sidechain_model
   AtNum = Atnum[gatm.element]
KeyError: 'A'

Please help me to fix this issue.


Shilpa T
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Received on Mon May 29 2017 - 06:00:04 PDT
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