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Step2.py
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Sat, Mar 1, 23:59

Step2.py

import matplotlib.pyplot as plt
from MD import *
nsteps = 2000
dt = 0.0046
N, L, pos, vel = read_pos_vel('sampleT94.4.dat')
# Run MD simulation
output = run_NVE(pos, vel, L, nsteps, N, dt)
# Plot g(r)
plt.plot(output['gofr']['r'],output['gofr']['g'])
plt.show()
# Plot S(k)
plt.plot(output['sofk']['k'],output['sofk']['s'])
plt.show()
# Write g(k) into a file
np.savetxt('gofr.dat',np.column_stack((output['gofr']['r'],output['gofr']['g'])))
# Write S(k) into a file
np.savetxt('sofk.dat',np.column_stack((output['sofk']['k'],output['sofk']['s'])))

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