The most common use of the Antechamber program suite is to prepare input files for LEaP, starting from a three-dimensional structure, as found in a PDB file. The antechamber suite automates the process of developing a charge distribution and assigning atom types, and partially automates the process of developing parameters for the various combinations of atom types found in a given molecule. Antechamber can automatically generate input force field parameters for most organic molecules, thereby allowing users to use AMBER, also through AMPS-NMR web portal, to refine the structure of protein-ligand adducts.

Setup input You can upload residue (.pdb or .mol2 file):
Type*: File*: Charge:
Charge Methods: Rename residue:


or define single metal ion:
Atom name*
e.g. CA2
Element*
e.g. Ca
Residue name*
e.g. XM1
Charge*
e.g. 2, -0.1
VDW radius*
e.g. 2.10
(Angstrom)
Epsilon*
e.g. 0.0279
(kcal/mol)


*Required
Internal coordinates Shortcut: after any field modification, press ENTER key to update data and 3D representation.
A1
A2
A3
A4
Bond
Angle
Dih
Charge
Create Paramaters and retrieve ff