Hi Shilpa,
Did you perform the step of force constant calculation after doing the geometry optimization? If not, you should do that. Make sure that you reuse the chk file for the force constant calculation after the geometry optimization. After you finished the force constant calculation step you can convert the chk file to fchk file and use that fchk file for MCPB.py modeling.
Kind regards,
Pengfei
> On Nov 6, 2017, at 11:20 PM, Sushi Shilpa <sushishilpa.gmail.com> wrote:
>
> Dear Amber users,
>
>
> I was following the MCPB.py tutorial and reference paper given in the AMBER
> website. I have used the 1E67.pdb file I have performed all the steps given
> in the tutorial. I have carried out the geometry optimization using
> Gaussian, I could convert the chk file to fch file, I couldn't convert to
> fchk, so I manually edited to fchk since fch was not recognizing by MCPB.
> py. while performing *MCPB.py -i 1e67.in <http://1e67.in/> -s 2* I got an
> error given below (italics)
>
> *=Using the Seminario method to solve the problem.*
> *Traceback (most recent call last):*
> * File "/home/camp/Desktop/Amber14/amber14/bin/MCPB.py", line 587, in
> <module>*
> * fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)*
> * File
> "/home/camp/Desktop/Amber14/amber14/bin/mcpb/gene_final_frcmod_file.py",
> line 650, in gene_by_QM_fitting_sem*
> * fcmatrix = get_matrix_from_fchk(chkfname, 3*len(atids))*
> * File "/home/camp/Desktop/Amber14/amber14/bin/msmtmol/gauio.py", line
> 303, in get_matrix_from_fchk*
> * raise pymsmtError('There is no \'Cartesian Force Constants\' found in
> '*
> *pymsmtexp.pymsmtError: There is no 'Cartesian Force Constants' found in
> the fchk file. Please check whether the Gaussian jobs are finished
> normally, and whether you are using the correct fchk file.*
>
>
>
> I am humbly requesting your help to solve this issue.
>
> Thanks in advance
>
> Shilpa T
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Received on Wed Nov 08 2017 - 07:00:02 PST
