1
C7790/Sample of the final test
Name:
1) The concept of potential energy surfaces is
based on:
molecular mechanics methods
Born-Oppenheimer approximation
molecular dynamics methods
exact solution of the Schrödinger equation
2) Which of the above relations can be used to
calculate the energy E(r) of a covalent bond in
molecular mechanics:
𝐸(𝑟) =
1
2
𝐾(𝑟 − 𝑟0)−2
𝐸(𝑟) =
1
2
𝐾(𝑟 − 𝑟0)
𝐸(𝑟) = 𝐾(𝑟 − 𝑟0)2
𝐸(𝑟) =
1
2
𝐾(𝑟 − 𝑟0)3
where r is the bond length, r0 is the
equilibrium bond length and K is a force
constant.
3) A typical integration step length in
molecular dynamics is:
10 s
1 ps
0.01 ps
1 fs
4) The PM3 quantum mechanical method
belongs to
empirical methods
semiempirical methods
ab initio methods
DFT methods
5) Wave function
describes the state of a molecular system
describes the size of the molecular system
describes the wavelength of the molecular
system
defines the composition of the molecular
system
6) Finding a local minimum on the potential
energy surface in comparison to finding a
global minimum is:
easier
equally difficult
harder
7) Fluctuation of kinetic energy of a system in
molecular dynamics:
is independent of its size
decreases with increasing number of atoms
increases with its size
8) Potential energy calculated using molecular
mechanics methods is a function of:
the spin of the system
the position of the electrons of the atoms
the mass of the system
the position of the atoms
9) The Leap-Frog integration algorithm
provides the velocities and positions of the
atoms:
at the same time
shifted by half of an integration step
shifted by an integration step
velocities are not available
10) The thermodynamic temperature of the
simulated system is proportional to:
its size
the mean potential energy of the system
the kinetic energy at time t
the mean kinetic energy of the system
11) Molecular dynamics using molecular
mechanics is based on the solution-of:
the time-dependent Schrödinger equation
Newton's equations of motions
the time-independent Schrödinger equation
Hooke's law equations
12) To calculate electrostatic energy in
molecular mechanics, it is necessary to know:
proton number
the distance between atoms
the number of electrons
the distance between electrons
13) Which approximation is the Hartree-Fock
method based on?
one-electron
two-electron
one-spin
two-spin