Hi,
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
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm.<
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm>
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.
Lucas
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Received on Wed Nov 07 2018 - 03:00:03 PST
