Verlet Algorithm in Python
Introduction
The goal is to write a simple molecular dynamics program in Python. The program will read initial atomic
coordinates, and will print in a xyz file the coordinates of the atoms at every step of the dynamics. The
xyz file will be readable by molden for example.
We will have to program:
1. The potential energy for a pair of atoms (Lennard-Jones potential)
2. The potential and kinetic energy of a system of atoms
3. The acceleration of the particles by finite difference
4. The Verlet algorithm
The following parameters will be used for the Argon atom:
mass : 39.948 g/mol
= 0.0661 j/mol
= 0.3345 nm
The atom coordinates will be expressed in nm.
Lennard-Jones potential
Write a function that computes the Lennard-Jones potential:
V(r) =4 (r )12 (r )6
The values of and will be given as global variables at the beginning of the script.
This is the output you should get:
Enter inter-atomic distance?
0.3
V = 0.468192418088
Molecular geometry
Read the molecular data
Modify your program such that it reads from the standard input:
The number of atoms
The atomic masses
The atomic coordinates (x,y,z on each line)
def main():
Natoms = read_Natoms()
mass = read_atom_mass(Natoms)
coord = read_atom_coord(Natoms)
print mass
print coord
The output should be
Number of atoms?
3
For each atom: mass
40
10
20
For each atom: x, y, z
0 0 0
1 2 3
-1 0 2
mass = [40.0, 10.0, 20.0]
coord = [[0.0, 0.0, 0.0], [1.0, 2.0, 3.0], [-1.0, 0.0, 2.0]]
Compute the distance matrix
Add a function to your program to compute the distance matrix:
def main():
Natoms = read_Natoms()
coord = read_atom_coord(Natoms)
distances = get_distances(coord)
for d in distances:
print d
The output should be
Number of atoms?
3
For each atom: x, y, z
0 0 0
1 2 3
-1 0 2
[0.0, 3.7416573867739413, 2.23606797749979]
[3.7416573867739413, 0.0, 3.0]
[2.23606797749979, 3.0, 0.0]
Potential for multiple atoms
Change your Lennard-Jones function such that it computes the Lennard-Jones potential of the whole
system:
NatomsNatoms
XX
VLJ = V(rij)
i =1 j >i
The main function should look like this:
def main():
Natoms = read_Natoms()
coord = read_atom_coord(Natoms)
print V_lj(coord)
And the output:
Number of atoms?
3
For each atom: x, y, z
0 0 0
0 0 .3
.1 .2 -.3
0.396856906955
Total energy
Write a function that computes the total energy of the system:
Natoms
X
E =T +VLJ T = 12 mi vi2
i =1
Your main should look like this:
def main():
Natoms = read_Natoms()
mass = read_atom_mass(Natoms)
coord = read_atom_coord(Natoms)
velocity = [ [0.1,0.2,0.3] for i in range(Natoms) ]
print E_tot(coord,mass,velocity)
And your output like that:
Number of atoms?
3
For each atom: mass
10
20
15
For each atom: x, y, z
0 0 0
0 0 .3
.1 .2 -.3
3.54685690696
Acceleration
The acceleration vector is given by:
V
axi =m1i x
i
where is the coordinate of atom .
Write the function to compute the approximate derivative of the potential with respect to atomic
coordinates:
V V(xi +xi )V(xi xi )
xi
2xi
Here is the main function:
def main():
Natoms = read_Natoms()
mass = read_atom_mass(Natoms)
coord = read_atom_coord(Natoms)
velocity = [ [0.1,0.2,0.3] for i in range(Natoms) ]
print get_acceleration(coord,mass)
and the expected output
f atoms?
3
For each atom: mass
10
20
15
For each atom: x, y, z
0 0 0
0 0 .3
.1 .2 -.3
[[-0.0012143469700354181, -0.0024287378274090443, -2.8852483886704636],
[0.0003772257075318475, 0.0007544514316476514, 1.4421824477393457],
[0.00030659703662931176, 0.000613223309409161, 0.0005889954611815185]]
Verlet Algorithm
The Verlet algorithm is the following:
2
rn +1 =rn +vn t +an t2
vn +1 =vn + 12 (an +an +1 )t
where:
is the position vector (atomic coordinates)
is the velocity vector
is the acceleration vector
is a time step
Write the verlet algorithm in a function. At each time step, print the atom coordinates (for the Argon atom)
in xyz format with the total energy in the title.
Here is the main fuction:
def main():
Natoms = read_Natoms()
mass = [ mass_Argon for i in range(Natoms) ]
coord = read_atom_coord(Natoms)
velocity = [ [0.,0.,0.] for i in range(Natoms) ]
coord,velocity = verlet(Nsteps=1000,Delta_t=.1,coord,mass,velocity)
and the ouput:
Number of atoms?
3
For each atom: x, y, z
0 0 0
0 0 .3
.1 .2 -.3
3
Step 0 E = 0.396856906955
Ar 0.000000 0.000000 0.000000
Ar 0.000000 0.000000 0.300000
Ar 0.100000 0.200000 -0.300000
3
Step 1 E = 0.371644652669
Ar -0.000002 -0.000003 -0.003611
Ar 0.000001 0.000002 0.303610
Ar 0.100001 0.200001 -0.299999
[...]
3
Step 998 E = 0.377839040613
Ar -1.656240 -3.312489 -5.790241
Ar 0.000898 0.001795 10.642537
Ar 1.755342 3.510694 -4.852296
3
Step 999 E = 0.377839040613
Ar -1.657894 -3.315796 -5.796029
Ar 0.000898 0.001797 10.652901
Ar 1.756995 3.513999 -4.856872
