GROMACS¶

Description¶

CONQUEST is a local orbital density functional theory (DFT) code, capable of massively parallel operation with excellent scaling. It uses a local orbital basis to represent the Kohn-Sham eigenstates or the density matrix. CONQUEST can be applied to atoms, molecules, liquids and solids, but is particularly efficient for large systems. The code can find the ground state using exact diagonalisation of the Hamiltonian or via a linear scaling approach.

Environment Modules¶

Run module spider conquest to find out what environment modules are available for this application.

Environment Variables¶

HPC_CONQUEST_DIR - installation directory
HPC_CONQUEST_BIN - executable directory

Categories¶

chemistry, molecular_dynamics