[AMBER] MCPB.py 'OW' type error in AmberTools21

From: David William Kastner <kastner.mit.edu>
Date: Tue, 20 Jul 2021 14:51:12 +0000

Hi everyone!
When performing the MCPB step ‘MCPB.py -i 1OS7.in -s 2’, I get the following error:

Traceback (most recent call last):
  File "/home/kastner/packages/miniconda3/envs/AmberTools21/bin/MCPB.py", line 665, in <module>
    gene_pre_frcmod_file(ionids, premol2fs, stpdbf, stfpf, smresf, prefcdf,
  File "/home/kastner/packages/miniconda3/envs/AmberTools21/lib/python3.9/site-packages/pymsmt/mcpb/gene_pre_frcmod_file.py", line 132, in gene_pre_frcmod_file
    print('YES', atyp2 + massparms[atyp1], file=fmf)
KeyError: 'OW'

My system is the hydroxylase TauD and I am exploring a conformation where there are waters coordinated to the Fe metal center. I am performing the calculation with AmberTools21 and g16. I have read over all similar posts and have ruled out common errors that can cause this such as assigning the wrong ‘ion_ids’ to the metal and incorrect atom types. I also reran the calculation with g09 but saw the same behavior. I am following the tutorial exactly and have successfully used MCPB many times before but have never encountered this error. Interestingly, if I use an older version such as AmberTools16, it does not throw this KeyError: 'OW' error for the oxygen in the water molecule coordinated to the metal. Any help would be much appreciated! I can also share the directory if anyone has seen a similar error.

Thank you,

David Kastner
Ph.D. student | Bioengineering
MIT | Tidor & Kulik Labs
AMBER mailing list
Received on Tue Jul 20 2021 - 08:00:02 PDT
Custom Search