ADFinput version
2006.01

Number of atoms
0

Number of bonds
0

Atom data
DUMMYELEMENT {}

Bond data
DUMMYELEMENT {}

Number of groups
0

Group data
DUMMYELEMENT {}

Dialog values
Pdb::pdbchoice {{Pdb::SetSelection 0} {Pdb::DoAmberChoice 1 21} {Pdb::SetSelection 3} {Pdb::MolToQMMM 2 3} {Pdb::SetSelection 4} {Pdb::MolToQMMM 2 4} {Pdb::SetSelection 0} {Pdb::DoAmberChoice 1 21} {Pdb::SetSelection 3} {Pdb::MolToQMMM 2 3} {Pdb::SetSelection 4} {Pdb::MolToQMMM 2 4}}
Pdb::pdbfile chymotrypsin.pdb
Pdb::solvent Water
Pdb::solventbox Sphere
Pdb::solventsize 17.5
Untitled,charge 0.0
Untitled,fragfile {}
a1fit.atomicseperation {}
adfesr 0
allow.0_badscf 0
allow.1_closeatoms 0
allow.2_relgeo 0
allow.3_smallblocks 0
allow.4_xc 0
allpoints 0
basis.path {}
charge.0_netq 0.0
charge.1_abeta 0.0
cpl.1_yes 0
cpl.dso 0
cpl.fc 1
cpl.gamma.iatom {}
cpl.gamma.value {}
cpl.orbital 0
cpl.orbitalcrit 1e19
cpl.pso 0
cpl.scf.1iter {}
cpl.scf.3conv {}
cpl.sd 0
cpl.xalpha 0
densf.dens 0
densf.elf 0
densf.frag 0
densf.grid Coarse
densf.homo 0
densf.lumo 0
densf.pot 0
dependency.0+bas {}
dependency.1yes 0
disk.0_fit 0
disk.1_basis 0
efg 0
efield.0_+ex 0.0
efield.0_+ey 0.0
efield.0_+ez 0.0
epr.alpha {}
epr.epresr 0
epr.ghost {}
epr.nmr 0
epr.xckernel X-alpha
exactdensity.xcpot Fitted
excitation.cd 0
excitation.diagmethod Davidson
excitation.lowest {}
excitation.type None
excitation.velocity 0
fit.adddiffuse 0
forcealda 0
fullfock 0
fullscf 0
general.0basistype DZ
general.0coretype Large
geometry.0runtype SinglePoint
geometry.0smooth None
geometry.converge.1e {}
geometry.converge.2grad {}
geometry.converge.3rad {}
geometry.converge.4angle {}
geometry.frequencies.0allowed 0
geometry.frequencies.0symm 0
geometry.frequencies.1numdif 2
geometry.frequencies.2disrad 0.01
geometry.frequencies.3disang 1.0
geometry.frequencies.sd Yes
geometry.hessupd.1_hessupd {}
geometry.irc.1_forward 1
geometry.irc.2_backward 1
geometry.irc.3n 100
geometry.irc.4step 0.2
geometry.irc.5start HESS
geometry.irc.6_startn 1
geometry.irc.7stepmin 0.03
geometry.irc.8stepmax 2.0
geometry.iterations.1_niter {}
geometry.iterations.2_niter2 {}
geometry.lineartransit.1_npoints {}
geometry.optim Cartesian
geometry.optim.1_range All
geometry.step.1rad {}
geometry.step.2ang {}
geometry.transitionstate.1mode 1
integration.0_acc1 {}
integration.1_acc2 {}
integration.2_acc3 {}
linearscaling.2_epsfit {}
linearscaling.3_ovint {}
linearscaling.4_epsvc {}
linearscaling.5_epsmp {}
linearscaling.6_progconv {}
main.0_template {Single Point}
nmr.analysis 0
nmr.out.1_iso 0
nmr.out.2_tens 0
qmmm.forcefield {$ADFRESOURCES/ForceFields/amber95.ff}
qmmm.maxsteps 5000
qmmm.mmnotconverged Continue
qmmm.optimize ConjugateGradient
qmmm.outputlevel Normal
qmmm.printcycles 10
qmmm.warninglevel ReportSevere,StopFatal
relativistic.0_level None
relativistic.1_formalism ZORA
response.ResponseRuntype None
response._AllComponents 1
response._AllTensor Dipole
response.frqbeg {}
response.frqend 0.0
response.frqunits eV
response.higherdisp 0
response.hypfreq 0.0656
response.nfreq 1
response.vanderwaals 10
restart.adffile {}
restart.fullpathrestart 0
restart.nogeo 0
restart.nohes 0
restart.noscf 0
restart.selectfile { }
restraints.yes 0
save.0_tape21 1
save.0_tape41 1
save.1_tape10 0
save.2_tape11 0
save.3_tape13 1
save.4_tape15 0
scf.converge.scfcnv {}
scf.converge.sconv2 {}
scf.diis.bfac {}
scf.diis.cx {}
scf.diis.cxx {}
scf.diis.cyc {}
scf.diis.n {}
scf.diis.ok {}
scf.iterations {}
scf.lshift {}
scf.mixing {}
sftddft 0
solvation._noass 0
solvation.c-mat.1_how POT
solvation.charged.1method CONJ
solvation.charged.2conv {}
solvation.charged.3iter {}
solvation.charged.4omega {}
solvation.charged.5_corr 0
solvation.disc.1sc {}
solvation.disc.2leg {}
solvation.disc.3tol {}
solvation.div.1ndiv {}
solvation.div.2min {}
solvation.div.3ofac {}
solvation.scf.1_when VAR
solvation.scf.2_how ALL
solvation.scf.3_howto 0.1
solvation.solv.1eps {}
solvation.solv.2rad {}
solvation.solv.4emp {}
solvation.solv.5cav0 {}
solvation.solv.6cav1 {}
solvation.solvent None
solvation.surf.1_surf Esurf
spinorbit.0_level None
spinorbit.1_axis Z
symmetry.0_symbol AUTO
symmetry.1_n 2
symmetry.1tol {}
tails.0_bas 0
tails.1_fit 0
thermo.0p {}
thermo.1t {}
thermo.2_t2 {}
thermo.3nt {}
title.0_title {}
units.angle Degree
units.length Angstrom
unrestricted 0
vectorlength.0_+val {}
xc.energy Default
xc.energy_sic 0
xc.experts 0
xc.gga.1_gga None
xc.gga.2_ggax implicit
xc.gga.3_ggac implicit
xc.gga.postscf BP
xc.ip 0.0
xc.lda.1_lda VWN
xc.lda.2_alpha 0.7
xc.lda.3_stoll 0
xc.modelpot None
xc.potential LDA
xc.potential_sic 0
xc.sic.cycle_mix 1.0
xc.sic.cycle_skip 0
xc.sic.cycle_start 1
xc.sic.cycle_until 90
xc.sic.density Exact
xc.sic.fc FULL
xc.sic.freeze 0
xc.sic.loc Localize
xc.sic.loc_eps {}
xc.sic.nail 0
xc.sic.nail_eps 0.001
xc.sic.noresponse 0
xc.sic.npfits 15
xc.sic.print Normal
xc.sic.readmos {}
xc.sic.readv {}
xc.sic.shipv {}
xc.sic.singularfit FAST
xc.sic.writemos {}

Frozen coordinates
DUMMYELEMENT {}

LT Coordinates
cmat,n 0
zmat,n 0

UserInputWidget
<CR>

PointCharges
<CR>

Restraints Distance
n 0

Restraints Angle
n 0

Restraints Dihedral
n 0

Atoms NMR
n 0

Atom State
{{array ::Atom::tRadius {Ce 1.818 Cf 1.86 Pr 1.824 B 0.88 Ra 2.20 Ir 1.35 Yb 1.922 C 0.77 Pt 1.38 Br 1.14 Rb 2.44 Pu 1.59 Db 2.00 F 0.64 Re 1.37 Cl 0.99 Rf 2.00 Cm 1.74 H 0.30 Rg 2.00 I 1.33 Co 1.25 Rh 1.34 K 2.31 La 1.88 Sb 1.41 Cr 1.25 Cs 2.62 N 0.70 Sc 1.60 O 0.66 Rn 2.40 Xx 0.22 P 1.10 Cu 1.28 Se 1.17 Sg 2.00 S 1.04 Si 1.17 U 1.56 Ta 1.43 Li 1.52 Kr 1.97 Tb 1.773 V 1.31 Ds 2.00 W 1.37 Tc 1.35 Ru 1.33 Sm 1.804 Zn 1.33 Md 2.00 Te 1.37 Sn 1.62 Y 1.80 Fe 1.26 Th 1.79 Mg 1.60 Zr 1.57 Dy 1.781 Ti 1.46 Sr 2.15 Lr 2.00 Er 1.761 Na 1.86 Es 1.86 Tl 1.71 Ga 1.41 Nb 1.41 Lu 1.738 Tm 1.759 Eu 2.084 Nd 1.814 Fm 2.00 Gd 1.804 Ne 1.60 Mn 1.29 Uub 2.00 Ge 1.22 Mo 1.36 Gh 0.22 Ni 1.24 Fr 2.70 Mt 2.00 Uuh 2.00 Ac 2.00 No 2.00 He 0.99 Np 1.55 Hf 1.57 Hg 1.52 Ag 1.44 Uuo 2.00 Pa 1.63 Uup 2.00 Pb 1.75 Uuq 2.00 Ba 2.17 Pd 1.38 default 0.20 Uus 2.00 Al 1.43 Uut 2.00 Am 1.73 Ho 1.762 Be 1.12 Bh 2.00 Os 1.34 Hs 2.00 Bi 1.70 Ar 1.92 Ca 1.97 As 1.21 Bk 1.70 At 1.40 Pm 1.834 Xe 2.17 Au 1.44 Po 1.40 In 1.66 Cd 1.49}} {array ::Atom::tName {35 Br 36 Kr 37 Rb 38 Sr 39 Y 40 Zr 41 Nb 42 Mo 43 Tc 44 Ru 45 Rh 46 Pd 47 Ag 48 Cd 50 Sn 49 In 51 Sb 52 Te 53 I 54 Xe 55 Cs 56 Ba 57 La 58 Ce 60 Nd 59 Pr 61 Pm 62 Sm 63 Eu 64 Gd 65 Tb 66 Dy 67 Ho 68 Er 70 Yb 69 Tm 71 Lu 100 Fm 72 Hf 101 Md 73 Ta 102 Mo 74 W 103 Lr 75 Re 104 Rf 76 Os 105 Db 77 Ir 106 Sg 78 Pt 107 Bh 80 Hg 79 Au 108 Hs 81 Tl 10 Ne 110 Ds 109 Mt 82 Pb 11 Na 111 Rg 83 Bi 12 Mg 112 Uub 84 Po 13 Al 113 Uut 85 At 14 Si 114 Uuq 86 Rn 15 P 115 Uup 87 Fr 16 S 116 Uuh 88 Ra 0 Xx 17 Cl 117 Uus 90 Th 89 Ac 1 H 18 Ar 118 Uuo 91 Pa 2 He 19 K 20 Ca 92 U 3 Li 21 Sc 93 Np 4 Be 22 Ti 94 Pu 5 B 23 V 95 Am 6 C 24 Cr 96 Cm 7 N 25 Mn 97 Bk 8 O 26 Fe 98 Cf 9 F 27 Co 99 Es 28 Ni 29 Cu 30 Zn 31 Ga 32 Ge 33 As 34 Se}} {array ::Atom::tLonePairs {H 0 default 0 F 0 N 1 Cl 0 O 2 C 0}} {array ::Atom::tCharge {Ce 58 Cf 98 B 5 Pr 59 C 6 Ra 88 Yb 70 Ir 77 Pt 78 Rb 37 Br 35 Pu 94 F 9 Db 105 Cl 17 Re 75 Cm 96 H 1 Rf 104 Rg 111 I 53 Co 27 Rh 45 K 19 Cr 24 Sb 51 La 57 N 7 Sc 21 Cs 55 O 8 Se 34 Cu 29 Xx 0 P 15 Rn 86 Sg 106 S 16 Si 14 Li 3 U 92 Kr 36 Ta 73 V 23 Tb 65 Ds 110 Ru 44 Tc 43 W 74 Zn 30 Sm 62 Y 39 Sn 50 Te 52 Md 101 Fe 26 Th 90 Mg 12 Zr 40 Ti 22 Sr 38 Dy 66 Lr 103 Na 11 Er 68 Ga 31 Es 99 Tl 81 Nb 41 Tm 69 Lu 71 Nd 60 Eu 63 Mn 25 Ne 10 Gd 64 Fm 100 Ge 32 Uub 112 Mo 102 Ni 28 Fr 87 Mt 109 Uuh 116 Ac 89 He 2 Np 93 Hf 72 Hg 80 Ag 47 Pa 91 Uuo 118 Uup 115 Pb 82 Uuq 114 Ba 56 Pd 46 default 0 Uus 117 Al 13 Am 95 Uut 113 Be 4 Ho 67 Bh 107 Os 76 Ar 18 Bi 83 Hs 108 As 33 Ca 20 Bk 97 At 85 Xe 54 Pm 61 Au 79 Po 84 Cd 48 In 49}} {array ::Atom::tConnectors {Rn 0 C 4 Ne 0 Kr 0 default 10 F 1 Cl 1 H 1 He 0 Xe 0 N 4 O 4}} {array ::Atom::tColor {Xx #a5b5f7 P orange H white default purple F green N blue Cl #ffff00 S yellow O red C #454545}}}

VTKShowBondsToHidden
0