Hi Dhaval,
It says the number of atoms in your fchk file doesn’t match the number of atoms in the small PDB file. So there may be a mismatch there.
Hope it helps,
Pengfei
> On Jul 12, 2018, at 3:36 PM, dhaval patel <pateldhaval.in.gmail.com> wrote:
>
> 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 - 14:30:02 PDT
