melomcr / qmmm_string_eabf_tutorial Goto Github PK

hello!
I am trying to use the script of this tutorial to create en select the images for string calculation, but when I run the cell I got a message error and the graphic interface don't allow me to manipulate the options.
message error:

KeyError Traceback (most recent call last)
Cell In[8], line 180
178 colStyl = getStyleTupl(len(styleTupls))
179 styleTupls.append( colStyl )
--> 180 ax = grp.plot(ax=ax, kind='line', x=xrange, y='Distance', label=keyNameDic[key],
181 color=colStyl[0], style=colStyl[1])
183 # Initializes points used for CV deltas
184 deltaLines.append(ax1.axhline(y=0, linewidth=3,
185 label=key, color=colStyl[0], linestyle=colStyl[1]) )

KeyError: ('dist0',)

please, give some help with this issue.
att. edivaldo.

Hi
I was trying follow the following QM/MM tutorial :http://www.ks.uiuc.edu/Research/qmmm/
and in the annealing stage, I get this weird geometry at the QM region. I have been using MOPAC and NAMD2.13. I have attached an image showing you what is output along with my log file. I have also attached folder with all the simulations files. Please have a look. Essentially, I just repeated your calculation and I don`t understand why I get this error. Please guide

QMMM-Ann.log
Ann.zip