C ------------------------------------------------------------------ C Keyword Arguments Meaning C ----------- ------------------------ ----------------------------- C MOLE[CULE] m [<options>] Estimate intramolecular C interaction energies in C molecule 'm' (sequence number C of the molecule in the C asymmetric unit). C C MOLP[AIR] m1 m2 [<options>] Estimate intermolecular C interaction energies between C a pair of molecules, whose C sequence numbers in the C crystal are 'm1' and 'm2'. C C ATOMP[AIR] a1 a2 m1 m2 [<options>] Estimate interaction energies C between a pair of atoms 'a1' C and 'a2' belonging to C molecules 'm1' and 'm2', C respectively. C C NEIGH[BOURS] [n] Print the table of nearest C neigbours (useful to know the C sequence number of a molecule C in the crystal). C C ------------------------------------------------------------------ C Option[=value] Meaning C -------------- -------------------------------------------------- C MODEL=m Select the m-th model to evaluate electrostatic C interaction energies (default MODEL=2): C m=1, Exact calculation of the Coulomb integral; C m=2, Spackman's model (2005): C Ees = Epp + Epd + Edd; C m=3, Exact partitioning of the Coulomb integral C into Epp, Epd, and Edd terms; C m=4, Modified Spackman's model (pseudoatoms only): C Ees = Ess + Esa + Eaa; C m=5, Exact partitioning of the Coulomb integral C into Ess, Esa, and Eaa terms (pseudoatoms C only); C m=6, Spackman's model (1986); C m=ALL, use all available models. C C EPMM Use either model 1 or model 2, depending on the C sum of the Van der Waals radii and on Epp value. C C LMX=k Use a multipole expansion up to the k-th order. C C LooseHB Include weak hydrogen bonds in MODEL=6. C C PRINT iprint Amount of print output: C 0 no print output, C 1 ... Description of the E-Cryst model. C 1 ... Table of interaction energies in KJ/Mol for each C molecular pair with distance between centres of C mass lower than 15 Angstrom. C 2 ... Table of interaction energies in KCal/Mol for C each molecular pair with distance between centres C of mass lower than 15 Angstrom. C 3 ... Table of interaction energies in Hartree for each C molecular pair with distance between centres of C mass lower than 15 Angstrom. C 3 ... Table of crystallographic rotation matrices and C translation vectors. C 3 ... Table of translation vectors and rotation C matrices associated to each molecular pair with C distance between centres of mass lower than C 15 Angstrom. For each pair the shortest contact C distance is also reported, i.e. the shortest C intermolecular atomic distance among those C distances which are lower than the sum of Van der C Waals radii times 1.1 C 1 ... Table of hydrogen bonds involved in each pair. C 4 ... For each interacting pair which contains a C contact distance (i.e. an intermolecular atomic C distance lower than the sum of Van der Waals C radii times 1.1): C a) Table of atomic coordinates of the rotated and C translated monomer. C b) Tables of molecular electrostatic moments and C estimated standard deviations in the BDF C orientation and in the eigen-axes of the dimer C inertial tensor. C 8 ... The content of tables 2, 3, 4, and 6 is extended C to all the computed pairs. C 9 ... For each interacting pair a table of atom-atom C interaction energies for all atomic pairs with C distance lower than 3.0 Angstrom. C
The interactive procedure was intended mainly for debugging and testing purposes. Based on a cascade of menus, it is rather self explaining.