Re: [AMBER] MCPB.py

From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Sat, 10 Nov 2018 18:18:59 -0500

Hi Lucas,

What version of GAMESS did you use? Can you send me your files to ambermailpengfei.gmail.com <mailto:ambermailpengfei@gmail.com> (please check the Question section in the http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm <http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm> tutorial)?

Pengfei

> On Nov 7, 2018, at 5:49 AM, Viviani, Lucas <lucas.viviani.h-its.org> wrote:
>
> 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 Sat Nov 10 2018 - 15:30:02 PST
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