[AMBER] MCPB.py

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

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
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