I’m now not sure what I need to alter in my PDB to get it to work in leap. I know breaking the bonds turns the formerly connected residues into terminal residues. It keeps saying that 3 of my atoms no longer have a type , how can I fix this ?
Normally you have three options in a PDB:
- Add a
- Add the
OXTatom, if your chain was cleaved or cleaved spontaneously (i.e. Asp-Pro sequence), the C-terminal would sill have a terminal oxygen. i.e. making it a terminal residue. If you have protons, you'll need to add also
- Assign a different chain
If you are using forcefields as is your case, the second is the only choice. The
C atom and the
N atoms have a type that does not match because they have the wrong number of bonds —hence the type error.