Hi users,
I am working with MCPB.py to define my coordinate sphere.
I already arrive to the second step : MCPB.py -i MCPB.in -s 2
However, I obtain this error:
==================Using the Seminario method to solve the problem.
Traceback (most recent call last):
File "/opt/amber16/bin/MCPB.py", line 580, in <module>
fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)
File "/opt/amber16/lib/python2.7/site-packages/mcpb/gene_final_frcmod_file.py",
line 650, in gene_by_QM_fitting_sem
fcmatrix = get_matrix_from_fchk(chkfname, 3*len(atids))
File "/opt/amber16/lib/python2.7/site-packages/msmtmol/gauio.py", line
300, 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.
The fchk file does not contain the Cartesian Force Constants
only Internal Force Constants
.
How can deal with this problem?
Thank you in advanced for your help
Tiffani
Perfil público*
https://es.linkedin.com/in/tiffanirovira
<
https://es.linkedin.com/in/tiffanirovira>*
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Received on Thu Sep 29 2016 - 02:30:02 PDT
