Hi,
I am having an issue modelling with ion using MCPB.py. The error might
be with the water molecule atom type (OW). I am unable to understand the
reason for it. I checked the WAT.mol2 file and it seems fine. This occurs
after I run the gaussian calculations and issue the command:
MCPB.py -i PROT.in -s 2
==============================================================
Atoms which has changed the atom types: [259, 548, 2681, 2684, 2706, 2726,
2729]
17-SER.259-OG : OH --> Y1
35-THR.548-OG1 : OH --> Y2
169-MG.2681-MG : MG --> M1
170-GTP.2684-O3G : o --> Y3
170-GTP.2706-O3B : o --> Y4
171-WAT.2726-O : OW --> Y5
172-WAT.2729-O : OW --> Y6
Traceback (most recent call last):
File "/programs/x86_64-linux/amber/22/bin/MCPB.py", line 665, in <module>
gene_pre_frcmod_file(ionids, premol2fs, stpdbf, stfpf, smresf, prefcdf,
File
"/programs/x86_64-linux/amber/22/lib/python3.10/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'
=========================================================
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Received on Mon Jun 19 2023 - 21:00:02 PDT
