REFERENCE_FUNCTIONAL PBE #R_CUTOFF [angstrom] 16 &END PAIR_POTENTIAL &END VDW_POTENTIAL &SCF ADD...
REFERENCE_FUNCTIONAL PBE &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &MGRID CUTOFF 500 REL_...
REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16 &END &END VDW_POTENTIAL &END XC &END DFT ! description of the system &SUBSYS &CELL ! unit cells that are orthorhombic are more efficient with CP2K ABC [angstrom] 12.42 12.42 12.42 &END CELL ! atom coordinates can be in the &COORD section...
REFERENCE_FUNCTIONAL PBE0 R_CUTOFF [angstrom] 16 &END &END VDW_POTENTIAL &END XC OUTPUT --- OT --- Step Update method Time Convergence Total energy Change --- Trace(PS): 512.0000000000 Electronic density on regular grids: -511.9999881229 0.0000118771 Core density on regular grids: 511.9999857029...
POTENTIALDISPERSION_FUNCTIONAL PAIR_POTENTIAL&PAIR_POTENTIALTYPE DFTD2REFERENCE_FUNCTIONAL PBE&END PAIR...
REFERENCE_FUNCTIONAL revPBE0 PARAMETER_FILE_NAME dftd3.dat &END &END &XC_GRID XC_DERIV SPLINE2 &END &END XC &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD MO_DIAG &END AUXILIARY_DENSITY_MATRIX_METHOD &END DFT &SUBSYS &TOPOLOGY COORD_FILE_NAME init.xyz COORD...
REFERENCE_FUNCTIONAL PBE &END PAIR_POTENTIAL &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &TOPOLOGY COORDINATE XYZ COORD_FILE_NAME xxxx.xyz &END TOPOLOGY &CELL ABC a b c ALPHA_BETA_GAMMA 90.0 90.0 120.0 PERIODIC XYZ &END CELL &KIND H ...
(dft_control%qs_control%ddapc_restraint) DO n = 1, SIZE(dft_control%qs_control%ddapc_restraint_control) NULLIFY (ddapc_restraint_control) ddapc_restraint_control => dft_control%qs_control%ddapc_restraint_control(n) is_constraint = (ddapc_restraint_control%functional_form == do_ddapc_...
Index > Products > Mutation > MAP2K1 p.Q56P Reference Standard MAP2K1 p.Q56P Reference StandardEnquiry Product Description Product databaseCBP10496 Format Genomic DNA Description MAP2K1 Q56P does not lie within any known functional domains of the Map2k1 protein (UniProt.org). Q56P confers...
REFERENCE_FUNCTIONAL PBE &END PAIR_POTENTIAL &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &TOPOLOGY COORDINATE XYZ COORD_FILE_NAME xxxx.xyz &END TOPOLOGY &CELL ABC a b c ALPHA_BETA_GAMMA 90.0 90.0 120.0 PERIODIC XYZ &END CELL &KIND H ...