I am trying to get the parameters of a copper ion with four ligands using QMMM simulations, gromacs interfaced with turbomole (version 6.3).
For the QM method, I choose B3LYP/DFT, I set the control file based on Prof. Ulf Ryde's webpage, and here is my control file after calculation.
$title
calculations of Model2
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1,4,7,10,13,15,19,21,24,26,30,32,35,37,41 \
basis =c def2-TZVP
h 2-3,5-6,11-12,16,18,20,22-23,27,29,31,33-34,38,40,42,44-47 \
basis =h def2-TZVP
o 8-9 \
basis =o def2-TZVP
n 14,17,25,28,36,39 \
basis =n def2-TZVP
cu 43 \
basis =cu def2-TZVP
$basis file=basis
$rundimensions
dim(fock,dens)=520789
natoms=47
nshell=360
nbf(CAO)=1018
nbf(AO)=896
dim(trafo[SAO<-->AO/CAO])=1262
rhfshells=2
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$scfiterlimit 120
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$point_charges file=point_charges
$point_charge_gradients file=point_charge_gradients
$drvopt
point charges on
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal on
redundant on
cartesian off
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$dft
functional b3-lyp
gridsize m3
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=.05
$esp_fit kollman
$pointval geo=point pot fmt=xyz
$alpha shells
a 1-100 ( 1 )
$beta shells
a 1-99 ( 1 )
$natural orbitals file=natural
$natural orbital occupation file=natural
$actual step dscf
$statistics off parallel
$2e-ints_shell_statistics file=metastase
$last SCF energy change = -2704.6669
$dipole from dscf
x -37.89237773743575 y -11.10930932815100 z -49.51540742963302 a.u.
| dipole | = 160.9767574224 debye
$2e-ints'_shell_statistics
file=metastase
$end
I should get something in the tp.xyz file, but it is empty. If I want to get the ESP of my system, how should I edit my control file? Thanks very much!
