10 Apr
2025
10 Apr
'25
1:23 p.m.
On Apr 10, 2025, at 4:38 AM, Tristan Croll <tcroll@altoslabs.com> wrote:
To convert to the format needed by ISOLDE, you'll need to first save each residue in isolation (which - Eric, correct me if I'm wrong - will require you to first split the structure using e.g. "split #1 atoms :XXY atoms :XXZ", followed by "save XXY.mol2 #1.1 gaff t; save XXZ.mol2 #1.2 gaff t”)
It’s easier than that. Add “atoms :XXY” to one save command and “atoms :XXZ” to the other. —Eric