Molecular Dyamics – itp & pdb files of the 1,3,5,6-tetrahydroxy-4(3-methylbut-2-enyl)xanthone
(AHI.ITP)
This itp file is for Gromacs molecular simulation package.It includes bond length,bond angles and dihedral angles of the molecular inserted in.
(AHI- 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.