opened
sukanyasasmal
username_0
Correct protonation state for three modified cyclodextrins which had an -NH2 where they likely should have had an -NH3
issue
created
davidlmobley
username_1
For the record, this also corrects a minor issue about residue numbering in a subset of host mol2 files.

The more significant issue was that three modified cyclodextrin hosts (19, 24 and 34) had been prepared incorrectly with terminal neutral amines ('-NH2') rather than the likely '-NH3'. This fixes that error, providing new mol2, sdf and PDB files for those hosts. Hopefully this did not affect calculations already in progress given the disclaimers we already provide about protonation states not necessarily being correct, but it still warrants correcting here.
comment