Dear all,
I am interested in working with a nonheme containing iron protein. I was
following the MCPB.py tutorial for this purpose.
I had carried out the gaussian (g09) to obtain the .frchk file. However in
the second step while executing the command to carry out seminario method
to obtain the forcefield parameters..
$ MCPB.py -i 3o8y.in -s 2
I obtained this error -
******************************************************************
* *
*===================Generate the Initial frcmod file=============*
* *
******************************************************************
Atoms which has changed the atom types: [5877, 5970, 8791, 10751, 10754]
363-HID.5877-NE2 : NB --> Y1
368-HID.5970-NE2 : NB --> Y2
546-HID.8791-NE2 : NB --> Y3
669-ILE.10751-O : O2 --> Y4
670-FE.10754-FE : LP --> M1
==================Using the Seminario method to solve the problem.
Traceback (most recent call last):
File "/home/cosmos10/Prasanth/amber16/bin/MCPB.py", line 662, in <module>
fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)
File
"/home/cosmos10/Prasanth/amber16/lib/python2.7/site-packages/pymsmt/mcpb/gene_final_frcmod_file.py",
line 729, in gene_by_QM_fitting_sem
crds = get_crds_from_fchk(chkfname, len(atids))
File
"/home/cosmos10/Prasanth/amber16/lib/python2.7/site-packages/pymsmt/mol/gauio.py",
line 398, in get_crds_from_fchk
raise pymsmtError('The coordinates number in fchk file are not
consistent '
pymsmt.exp.pymsmtError: The coordinates number in fchk file are not
consistent with the atom number.
---
Could someone help me in rectifying this issue..?
Thanks in advance.
--
Regards,
Prasanth.
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Received on Mon Feb 04 2019 - 06:00:09 PST
