From: Viviani, Lucas <lucas.viviani.h-its.org>
Date: Wed, 7 Nov 2018 10:49:48 +0000


I'm trying to generate force field parameters for bonds involving Zn2+ metal ion using MCPB.py, following the same steps described in the tutorial at


I've already performed QM geometry optimization, using GAMESS, and also performed force constant calculation. Now I'm performing final modeling, but when I try to execute MCPB.py to generate the force filed parameters, I get the following error message:

==================Using the Seminario method to solve the problem.
Traceback (most recent call last):
  File "/hits/fast/mcm/vivianls/AMBER/amber18/bin/MCPB.py", line 662, in <module>
    fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)
  File "/hits/fast/mcm/vivianls/AMBER/amber18/lib/python2.7/site-packages/pymsmt/mcpb/gene_final_frcmod_file.py", line 744, in gene_by_QM_fitting_sem
    fcmatrix = get_matrix_from_gms(logfile, 3*len(atids))
  File "/hits/fast/mcm/vivianls/AMBER/amber18/lib/python2.7/site-packages/pymsmt/mol/gmsio.py", line 160, in get_matrix_from_gms
    fcmatrix[j+i*6][k+i*6] = float(line[20+9*k:29+9*k])
ValueError: could not convert string to float:

Could someone help me?

Thanks in advance.

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Received on Wed Nov 07 2018 - 03:00:03 PST
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