leelasd / ligpargen

A repository for tutorials and FAQ's about LigParGen
http://traken.chem.yale.edu/ligpargen/
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ANGfinal error using LigPargen executable #89

Open arashelahi opened 2 years ago

arashelahi commented 2 years ago

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