Dear All,
I am facing problem while executing MCPB.py program at 2 step i.e.
MCPB.py -i xyz.in -s 2
The error is stated below:
Atoms which has changed the atom types: [2501, 2545]
155-RUX.2501-N3 : n2 --> Y1
156-RU.2545-RU : RU --> M1
==================Using the Seminario method to solve the problem.
Traceback (most recent call last):
File "/home/dhaval/Desktop/amber18//bin/MCPB.py", line 662, in <module>
fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)
File
"/home/dhaval/Desktop/amber18/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/dhaval/Desktop/amber18/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
Any suggestions?
Sincerely yours,
Dhaval Patel | PhD
The M. S. University of Baroda, Vadodara.
Lab: Biophysics & Structural Biology,
Indian Institute of Advanced Research,
Gujarat, INDIA. +91 9925450504
pateldhaval.in.gmail.com; dhaval.iiar.res.in
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Received on Thu Jul 12 2018 - 13:00:02 PDT
