Hi everyone,
I'm trying to use MCPB.py to obtain force field parameters for organometallic compounds. At the third step:
MCPB.py -i Cyhexatin.in -s 3
I got an error for the RESP charge fitting (see below). I don't understand the mismatch between residue names. Furthermore, I didn't give the residue names indicated on RESP error (see below), when I use the grep command to find the residues name, I cannot find any occurrence of these residue names. I really do not understand these errors.
Anyone could help me to solve this?
Best wishes,
Fred
******************************************************************
* *
*======================RESP Charge fitting=======================*
* *
******************************************************************
***Generating the 1st stage resp charge fitting input file...
***Generating the 2nd stage resp charge fitting input file...
***Doing the RESP charge fiting...
=========================Checking models==========================
***Check the large model...
Good. The charges and atom numbers are match for the large model.
Good. There are 52 atoms in the large model.
***Check the standard model...
Good. The charges and atom numbers are match for the standard model.
Good. There are 52 atoms in the standard model.
***Check the residue names provided...
You gave the residue names: ['SN1', 'SN2', 'C11', 'C21', 'C31']
Database had them: ['1-SN', '2-CL1', '3-CL2', '4-CL3']
Traceback (most recent call last):
File "/nobackup/projects/bddur08/fpontes/miniconda/envs/AmberTools22/bin/MCPB.py", line 692, in <module>
resp_fitting(stpdbf, lgpdbf, stfpf, lgfpf, mklogf, ionids, ff_choice,
File "/nobackup/projects/bddur08/fpontes/miniconda/envs/AmberTools22/lib/python3.10/site-packages/pymsmt/mcpb/resp_fitting.py", line 533, in resp_fitting
raise pymsmtError('Error: The number of the residue names given is '
pymsmt.exp.pymsmtError: Error: The number of the residue names given is mismatch the database!
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Received on Wed May 31 2023 - 12:00:02 PDT
