PARST
PARST input file
The input file for PARST in WinGX is called PARST.INS, and is written
automatically by the GUI. You may manually edit this file and rerun
the job. The details of the input-file format are given below:
1.Title card: TITLE (80A1)
2.Space group card: symbol of the space group (80A1)
It is important that the character in column 1 is the symbol of
the Bravais lattice.
N.B.- Rombohedral lattices must be indicated as P when a rombo-
hedral cell is chosen, as R when the cell is hexagonal (obverse
cell: -h+k+l = 3n )
3.Control card (free format): N,D3,DM,NH1,NTN,LSP,LSL,NPR,NST,KL,
KY,KC,KO,KB,KA,KT,KD,KE,KOR,NI
N=Total number of atoms (max. 500)
D3=Minimum distance for non-bonding intramol. contacts (dummy)
DM=Maximum distance for non-bonding contacts
NH1=Number of groups of hydrogen atoms whose coordinates must
be calculated (max. number of H-atoms: 500-N)
NTN=Number of torsion angles formed by non-bonded atoms
LSP=Number of planes (max. 50)
LSL=Number of lines (max. 50)
NPR=Number of rings (max. 50)
NST=Number of stereographic sets
KL=Code for the format of the atomic parameters
KY=0 no crystal data (cards 4 and 5 must not be given)
=1 crystal data are printed
KC=0 no coordinates, =1 coordinates are printed
KO=0 no orthog. coord., =1 orthog. coord. are printed
KB=0 no bond distances, =1 bond distances are printed
KB=-1 only bond distances not involving hydrogens are printed
KA=0 no angles, =1 angles are printed
KA=-1 only bond angles not involving hydrogens are printed
KT=0 no torsions, =1 torsion angles are calculated
KT=-1 only torsion angles not involving hydrogens are printed
KD=0 no interatomic contacts, =1 interatomic contacts are calc.
KD=-1 only intra-contacts not involving hydrogens are printed
KE=0 no intermolecular contacts, =1 intermolecular contacts
less than DM and possible hydrogen bonds are calculated
KE=-1 only inter-contacts not involving hydrogens are printed
KOR=0 no thermal parameters in the input
KOR=1, beta: exp[-(beta11*h**2+...+2*beta12*h*k+...)]
KOR=2, U: exp[-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*
(a*)*(b*)+...)]
KOR=3, B: exp[-0.25*(B11*h**2*(a*)**2+...+2*B12*h*k*
(a*)*(b*)+...)]
KOR=4, b: exp[-(b11*h**2+...+b12*h*k+...)]
KOR=5, U*:exp[-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*
(a*)*(b*)*cos(gamma*)+...)]
KOR=6, B*: exp[-0.25*(B11*h**2*(a*)**2+...+2*B12*h*k*
(a*)*(b*)*cos(gamma*)+...)]
KOR=7, anisotropic thermal parameters given in the input, but
not processed and printed
N.B.-If there are isotropic atoms together with anisotropic ones,
the thermal parameter for them is given as U11 (or B11, etc.)
and zeros must be given for U22, U33, U12, U13, U23
NI=Number of pairs of subset of atoms whose coordinates are to
be compared.
If NI is negative only research of missing symmetries is
carried out.
4.Data card (free format): NNS,Z,AL
NNS=Number of atomic species in the chemical formula
Z =Number of molecules in the unit cell
AL =Wavelength (Cu or Mo K-alpha)
5.Formula card (free format): symbols of the atoms, within apices,
followed by their numbers
6.Parameter card (free format): a,b,c,sigma(a),sigma(b),sigma(c),
alpha,beta,gamma,sigma(alpha),sigma(beta),sigma(gamma)
7.Coordinate format card: Format of the coordinate cards (80A1);
this card is not given if KL=4
8.Coordinate cards (thermal parameters are given only if KOR is
not equal to zero)
If KL=1: ATOM(6A1),X,Y,Z,S(X),S(Y),S(Z),B11,B22,B33,B23,B13,
B12,S(B11),S(B22),S(B33),S(B23),S(B13),S(B12)
If KL=2: ATOM(6A1),X,Y,Z,B11,B22,B33,B23,B13,B12,S(X),S(Y),
S(Z),S(B11),S(B22),S(B33),S(B23),S(B13),S(B12)
If KL=3: ATOM(6A1),X,S(X),Y,S(Y),Z,S(Z),B11,S(B11),B22,S(B22),
B33,S(B33),B23,S(B23),B13,S(B13),B12,S(B12)
If KL=4: FORMAT UNIMOL (7X,6A1,2X,3F8.5,12X,3(5A1,3X))
KOR must be 0
N.B.- When KY=0, i.e. the formula card is not given, the second
character of the atomic labels cannot be alphabetic when
the chemical simbol requires only one character (e.g.: H,
B, C, N, O, F, O, S,... ).
When KY=1, i.e. the formula card is given, there is no
restriction for the second character of the labels of these
atoms.
9.Cards for hydrogens in calculated positions: KDG,D,SB
(these cards mustn't be given if NH1=0)
If KDG=1,(methyl):SB=ATOM1,ATOM2,ATOM3 (I1,1X,F6.4,3(6A1))
ATOM1 is bonded to hydrogens and to ATOM2; ATOM2 is bonded
to ATOM1 and to ATOM3
If KDG=2,(methylene): as for methyl, ATOM2 and ATOM3 are bonded
to ATOM1
If KDG=3,(tert-C):SB=ATOM1,ATOM2,ATOM3,ATOM4 (I1,1X,F6.4,4(6A1)
ATOM1 is bonded to hydrogen,ATOM2,ATOM3,ATOM4
If KDG=4 (benzene): as for methylene
If KDG=5 (alkyne): SB=ATOM1,ATOM2 (I1,1X,F6.4,2(6A1))
ATOM1 is bonded to hydrogen and to ATOM2
If KDG=6 (ethylenic system): as for tert-C; ATOM1 is bonded to
two hydrogens and to ATOM2 which is planarly bonded to ATOM1
ATOM3 and ATOM4
N.B.- If KOR is not equal to zero, an isotropic thermal parameter
is assigned equal to the arithmetic mean of the anisotropic
parameters of the atom the hydrogen is attached to
D = ATOM1-H distance (F6.4)
SB= Labels of the non-hydrogen atoms
10.Cards for torsion angles formed by non-bonded atoms:
ATOM1,ATOM2,ATOM3,ATOM4 (FORMAT (4(6A1))
11.Cards for LQ-planes: NT,NFP,names of the atoms
FORMAT (2I2,4X,12(6A1)/(12(6A1)))
NT=Total number of atoms (max 40)
NFP=Number of the atoms not defining the plane
12.Cards for LQ-lines: NT,NFP,names of the atoms
FORMAT (2I2,4X,12(6A1)/(12(6A1)))
NT=Total number of atoms (max 40)
NFP=Number of the atoms not defining the line
13.Cards for puckered rings: NP,Names of the atoms in the right
sequence
FORMAT (I2,6X,12(6A1)/(12(6A1)))
NP=Number of the atoms of the ring (max 40)
14.Cards for stereographic projections: KO,NP,NQ,names of the atoms
in the right sequence
FORMAT(I1,2I2,3X,12(6A1)/(12(6A1)))
KO=1,origin at 1st atom,Z axis along ATOM1-ATOM2
KO=2,origin at 1st atom,Z axis perpendicular to the mean plane
through the first NQ atoms, excepting ATOM1
KO=3,origin at the center of the first NQ atoms, Z axis perpen-
dicular to the plane through them
NP=Total number of atoms (max 40)
NQ=Number of the atoms defining the projection plane inclusive
of first atom
15.Data for intermolecular contacts (always given ): IC,NE,NT
(Free FORMAT)
IC=1 if the space group is acentric
=-1 if the space group is centric
NE=Number of the equivalent positions (the general, X Y Z, and
the centrosymmetric ones must be omitted)
NT=Maximum translation required (suggested 1 when the set of
atoms in the general position is the nearest to the origin,
2 in the other cases)
16.Equivalent position cards: one equivalent position per card
(38A1). Examples: 1/2-X,1/2+Y,1/2+Z
Y-X,-X,1/3+Z
17.Card with the total number of atoms whose coordinates are com-
pared (free FORMAT).
18.Cards with the labels of the atoms whose coordinates are compared
(12(6A1)). First the atoms of the first subset, then the atoms
of the second subset exactly in the same sequence.
Of course card 17 and cards 18 are not given if NI=0.