ligpargen
ligpargen copied to clipboard
ANGfinal error using LigPargen executable
- [x] 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