QM/MM Gaussian interface MD
&cntrl
imin = 0, ! Minimization off
ntf = 1, ! Bond interactions involving H-atoms omitted, use with NTC=1
temp0 = 300.0, ! Reference temperature at which the system is to be kept
tempi = 300.0, ! Initial temperature
ntt = 3, ! Switch for temperature scaling. Use Langevin dynamics with the collision frequency γ given by gamma_ln
irest = 0, ! restart a simualtion
ntx = 1, ! Reading the coordinates and velocity from the rst file
ntb = 1, ! Volume constant
cut = 8.0, ! Non bonded cut
gamma_ln = 5.0, ! Collision frequency
nstlim = 1000000, ! Steps, for 10 ps
dt = 0.001, ! Every step of 1 fs
ntpr = 50, ! Print the progress every ntpr steps
ntwx = 50, ! Every ntwx steps, the coordinates will be written to the mdcrd file.
ntwr = 50, ! Every ntwr steps during dynamics, the restrt file will be written
ntxo = 1, ! Format of the final coordinates,
ifqnt = 1, ! Switch on QM/MM coupled potential
ig = XXXXX
/
&qmmm
qmmask ='@609-620, 2239-2242, 4654-4658, 4674-4681', !index 608 to 619 2238 to 2241 4653 to 4657 4673 to 4680
qmcharge=0,
spin=1,
qm_theory='DFTB3',
writepdb = 1, !QM region will be written on the very first step to the file qmmm_region.pdb
qmcut=8
/
&wt type='END' /