OEAmberFF94Charges¶
class OEAmberFF94Charges : public OEChargeEngineBase
Charge engine input to OEAssignCharges
to assign Amber force field 94 atomic partial charges to standard amino acids.
The input molecule must have explicit hydrogens and consist of only standard
Amber amino acids. Residues must be perceived or repairs permitted. The
amino acid name may be altered to match the Amber naming scheme, such as
HIP for a protonated histidine.
Currently OpenEye supports the following Amber amino acids:
ACE, ALA, ARG, ASH, ASN, ASP,
CIM, CIP, CYM, CYS, CYX,
GLH, GLN, GLU, GLY,
HID, HIE, HIP, HIS,
HOH, ILE, LEU, LYN, LYS,
MET, NHE, NME, PHE, PRO,
SER, THR, TRP, TYR, VAL.
Amber charges are graph-based and do not
require 3D coordinates.
The following methods are publicly inherited from OEChargeEngineBase: