*************************************************************************** * Input file to define the global optimisation procedure * *************************************************************************** GENERAL ./../Aminobenzoic_acid/Zpr_1 / !output directory ./../Aminobenzoic_acid/Zpr_1 / ! input directory SIMULATION 15.0d0 !vdW cut off in A 12.0d0 !start of spline cubic interpolant in A 15.0d0 !real space electrostatics cut off in A 1.d-11 !accuracy in Ewald summation 0.d0 !pressure in Pa no !=yes standardise hydrogen distances, =no leave unaltered yes ! =yes foreshorten H positions by 0.1A constant ! =constant, use charges from molecules.in ! =variable, use charges from charge_*.in input file(s) SEARCH 30.d0 !minimum cell angle in deg 150.d0 !maximum cell angle in deg 3.d0 !minimum cell length in A 60.d0 !maximum cell length in A 300.d0 !minimum cell density in kg/m3 50.0d0 !maximum intermolecular energy in kJ/mol 40.d0 ! maximum intramolecular energy in kJ/mol 0.15d0 !minimum deformation parameter; range (0-> very elongated ,1-> all lattice angles are 90 deg] 150000 !maximum number of minimisations 15.d0 !region of polymorphism in kJ/mol