Short manual MMINS ================== The MMINS program is a front-end input generator for the MMP85, MM2HB and MM287 programs. MM2HB is a special version of MM2 with special treatment of H-bonds (L.M.J. Kroon-Batenburg, J.A. Kanters, J.Mol.Struct (Theochem) 105 (1983) 417.). The input is organised as cards, each card (with the exception of atom coordinate cards) consists of an ID (the first word of each card) and parameters. The ID is generally the name of the variable that is to be changed or specified as mentioned in the MM2 manual. Some statements: - long cards can be split over 2 or more lines by ending all but the last in ' ='. A card cannot contain more than 80 words. - in the list below, capital letters form the name of the card. they should be present exactly as stated. - [xxx] is a keyword that is not needed. - (x/y) is a choice: x or y. - 'X' is a character option - PI-information is ignored if output is requested for non-MMP incarnations of MM2 - Heat of formation parameters can not be changed using MMINS - coordinate calculations (MM2 card 5b) are not supported. - connectivity is determined on basis of interatomic distances. MM2 card 1 ========== ID id or TITL id Give the identification of the run. IPRINT iprint default 3 Specifies the level of printout needed INIT init if 1: only initial energy is calculated, no minimisation. TMAX tmax default 99.0 Maximum cpu-time allowed. MM2 card 1a =========== IFINDP ifindp NPLANE nplane SCFMAT iset or ISET iset scf matrix must be specified manually. JPRINT jprint LIMIT limit ITER iter MM2 card 1c =========== SCFPAR ebeta ebe ebb MM2 card 2 ========== DEL del Only for MMP85 type output. NBUT nbut =1: 3- and 4- membered rings present NROT nrot <>0 : Rotate at end. NDC ndc ['OVERRULE'] Dipole-interaction energy. if charges are given on ATOM cards (see below), NDC is automatically set to 3. If charges are to be ignored, use the 'OVERRULE' keyword. HFORM hform <>0: calculate heat of formation. IPUN ipun Only for MMP85 output <>0: Print all coordinates after each iteration. MVDW mvdw default 1 =1: no approximations used in Vanderwaals potential (N>30). LABEL ityp(i) nam(i) wght(i) MM2 card 5a =========== ATOM [atomlabel] x(i) y(i) z(i) itype(i) [q(i)] ['P'] ['X'] ['Y'] ['Z'] ^^^^^^^^ specifies an atom. - x(i) y(i) z(i) coordinates of the atom. if a CELL card is given these are reduced coordinates, otherwise orthogonal Angstrom coordinates. - itype(i) is the MM2 atom type. - q(i) charge of this atom. - 'P' specifies that the atom is part of a PI system (MMP) - 'X' 'Y' 'Z' specify restricted motion in the specified direction or atomlabel itype(i) x(i) y(i) z(i) [ q(i) 'P' 'X' 'Y' 'Z' ] ^^^^^^^^ alternative way to specify atoms. or x(i) y(i) z(i) itype(i) [ q(i) 'P' 'X' 'Y' 'Z' ] ^^^^^^^ third way to specify atoms. CELL a b c alpha beta gamma Specifies cell to be used for calculation of the orthogonal coordinates of all the atoms. MM2 card 5c =========== ORIGIN ntran [mtran] AXIS atom1 [atom11] ('X'/'Y'/'Z') PLANE atom2 [atom22] ('X'/'Y'/'Z') MOVE atom3 [atom33] xatom3 yatom3 zatom3 MM2 card 5d =========== NROTS ang(1) [ang(2) [....]] MM2 card 6 ========== SYMM i(i) K(i) sxx sxy sxz syx syy syz szx szy szz MM2 card 8 ========== DEWAR nksb nkdb cosb codb MM2 card 9 ========== DIELC dielc [dielc1] CSTR cstr SF sf RDN rdn RDND rdnd MM2 card 9a =========== TORS i1 i2 i3 i4 v1 v2 v3 ['F'] 'F' specifies torsion in 4-membered ring MM2 card 9b* ============ STRE i k s l0 [l1 slps slpt] MM2 card 9b** ============= NEG ii kk ik itp elc MM2 card 9c =========== DIPTYP i k bmom MM2 card 9d =========== DIPNUM n1 n2 v12 MM2 card 9e =========== VDW itb ep rd [ita] MM2 card 9f =========== BEND i1 i2 i3 b t [j] [('T'/'F')] 'F' specifies angle in 4-membered ring 'T' specifies angle in 3-membered ring MM2 card 9g =========== STRBE sb1 sb2 sb1h sb2h MM2 card 9i =========== HBOND nma rmoo rmho [ihopt] For MM2HB incarnation of MM2 MM2 card 10 =========== DRIVE atomlabel1/number1 atomlabel2/number2 atomlabel3/number3 atomlabel4/number4 start finish diff drivertype Call of the MM2 DRIVER option. 2 DRIVE cards may be present Default drivertype is 1 Non MM2 options =============== JOIN i1 i2 Generates a bond between atoms i1 and i2, irrespective of their interatomic distance. BREAK i1 i2 Breaks a bond between atoms i1 and i2, irrespective of their interatomic distance. ADD newlabel distance atomlabel1/number1 angle atomlabel2/number2 torsion atomlabel3/number3 new_atomtype [charge] add a new atom to existing coordinates. Label will be NEWLABEL, type will be NEW_ATOMTYPE. The atom will be located at distance 'distance' of atom 1, angle 'angle' with respect to atoms 1,2 and dihedral 'torsion' with respect to atoms 1,2,3. This is an untested card. ADD 'LP' Adds lone-pairs to atoms of type 6, 8, 37 and 41. A check will be carried out for the hybridisation of the mother-atom. PI atomlabel1/number1 ... atomlabelN/numberN Adds atoms to the PI system. It is possible to refer to atoms that have not yet been defined. OUTPUT ('MMP85'/'MM2HB'/'MM287') Default MMP85 Specifies output file type. ! or MESS comment; line is ignored TABLE 'ON'/'OFF' 'ON' creates a translation table (atom number/label). END Specifies end of inputfile. This card can be left out. -------------------------------------------------------------------------------- A number of other variables is automatically determined by the program. --------------------------------------------------------------------------------