pdb2gmx confused by insertion codes
pdb2gmx includes all alternative residues specified with insertion codes. 1OVA.pdb is an expel that makes pdb2gmx do this. i suggest ignoring residues with insertion codes.
#1 Updated by Erik Lindahl about 6 years ago
- Status changed from New to Rejected
Insertion code residues are not optional, but frequently used for residues that cannot be resolved (and were thus modeled), or to have the same sequence numbering between species. There are thus lots of valid cases where those residues are needed. Case in point: If you have a look at 1OVA, there would be a chain break between residue 87 and 88 of the insertion-code residues were removed.
While there might certainly be cases where you want to remove them, that is something you will have to decide manually before running pdb2gmx.