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QMMM weird geometry #1

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mrinal-shekhar opened this issue Jul 26, 2019 · 0 comments
Open

QMMM weird geometry #1

mrinal-shekhar opened this issue Jul 26, 2019 · 0 comments

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@mrinal-shekhar
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mrinal-shekhar commented Jul 26, 2019 •
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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
2
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QMMM-Ann.log
Ann.zip
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@mrinal-shekhar