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ANGfinal error using LigPargen executable #89

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arashelahi opened this issue Dec 20, 2021 · 0 comments
Open
1 task done

ANGfinal error using LigPargen executable #89

arashelahi opened this issue Dec 20, 2021 · 0 comments

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@arashelahi
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arashelahi commented Dec 20, 2021

  • I believe this to be a bug with LigParGen
  • [] This is a feature request

Issue Information

I'm trying to generate opls-aa topology for cellulose chain. Using LigParGen executable installed on my local computer, I get the following error. It's so confusing for me, because using Ligpargen website the topology is generated easily for me.
I appreciate your helps very much

odat[impDat['ANGinit']:impDat['ANGfinal']])

KeyError: 'ANGfinal'

Expected Behavior

I expected topology generation

Actual Behavior

cellulose.txt

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