Molecular Dyamics – itp & pdb files of the 11-3,11-3′,1-4,11-4′,1-5,11-5,1-7,11-7,octahydroxy(1-3,11-8)biflavanone
(AEC.ITP)
This itp file is for Gromacs molecular simulation package.It includes bond length,bond angles and dihedral angles of the molecular inserted in.
(AEC- Polar/Aromatic Hydrogen .pdb)
This is a Polar/Aromatic Hydrogen PDB File.For the topology verification purpose this PDB file was subjected to molecular dynamics simulation in aqueous medium for 1 ns time period.And simulation regarding to the above topology file.