NAFlex Input Options: Simulation From Structure

When Simulation (Single Structure) option is chosen, user can input the molecule structure uploading a PDB file (*) or just entering a PDB/Swiss-Prot code.

Input From Structure

(*) Please note that user provided structures must follow PDB File Format v.3.30 (July 13, 2011). The most relevant points to consider are:

  • A Non-blank alphanumerical character is used for chain identifier.
  • Non-polymer or other “non-standard” chemical coordinates, such as water molecules or atoms presented in HET groups, use the HETATM record type.

If Simulation (Single Structure) option is chosen, user will be redirected to the Structure Checking page.

Structure Checking