XTINKER - Crystal-energy minimizer

Extra key-words and potential-energy types:

NO-INTRA-NONBE: Disables calculation of all intramolecular nonbonded interactions in the crystal routines NONBE/LIST. Is needed when special intramolecular form is used.

VDWINTRATERM: Enables use of special intramolecular VDW term. This asks for definition of this potential using keywords as A-EXPTERM-INTRA, EPSRULE-INTRA etc. Just add -INTRA to TINKER keyword. Note : not for VDW-14-SCALE , of course.

VDWTYPE WILLIAMS: Enables use of Williams-type vanderwaals function:E=A exp(B*rij)+ C/rij^6

MPOLE-SCALE [1 or 3 reals]: Scale all the multipole values by this number. 0.9 to account for neglect of electron correlatiion in SCF wavefunction.
Three numbers: separate scaling for charge,dipole,quadrupole (in this order).

VDW-INTRA/VDWPR-INTRA/HBOND-INTRA/CHARGE-INTRA: As normal keywords(without -INTRA), but implies special intramolecular VDW term.
NOTE: DIPOLE IS NOT IMPLEMENTED FOR CRYSTAL, so dipole is always intramolecular

VDW2 [integer, 4*real]. Gives Williams type A, B and C values and possibly reduction factor for the atom type given by the integer number.

VDWPR2[2*integer, 3*real] Gives Williams type A, B and C values for the pair of atoms given by the integer number.

P1-EXPAND: Expand the crystal to P1 unit cell

NO-U-INNER: Do not use calculation of long-range correction to electrostatic energy for polar space groups
See: B.P. van Eijck and J.Kroon, J.Phys.Chem, B 101 (1997), 1096-1100

NO-TAIL : Do not use calculation of tail correction for the dispersion energy.

DIELECTRIC-NONBE[real] : Give the dielectric constant to be used in intermolecular interactions (by nonbe/list). Normal DIELECTRIC eyword sets use in intramolecular interactions. Default is dielectric-nonbe=1.0

CHARGEINTRATERM: Controls the use of special intramolecular CHARGE term.

REP-CUTOFF[REAL]: Sets the cutoff distance in Angstroms for the Exponential (anisotropic) repulsion part within the general 6-Exp potential.

ANISO[integer,real] Reads in anisotropic repulsion parameter the atom type given by the integer

VDWRADIUS [integer,real] Reads in the van der Waals radius of the atom type given by the integer number. This radius is used in the damping of induction/dispersion by poldisp-damping.

POLDISP-DAMP [real] Sets the damping constant in the poldisp-damping function.

PAIRLIST related keywords:

MINIMIZER related keywords

[GAMESS-OUTPUT: Print out a cartesian GEOMETRY file for input in GAMESS]