[AMBER] No Cartesian force constants found

From: Sushi Shilpa <sushishilpa.gmail.com>
Date: Tue, 7 Nov 2017 10:50:32 +0530

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
* fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)*
* File
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 Mon Nov 06 2017 - 21:30:03 PST
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