mc.xm

一个很好的分子动力学程序

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#                                                           15 Jun 99 #
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#  Example:  Simple MC command example                                #
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#    The MC command performs the Metropolis algorithm on the atomic   #
#  configuration - displacing atoms at random according to the step   #
#  size given by the SIZE command, and then accepting or rejecting    #
#  that step according to the change in energy and the assigned       #
#  temperature.                                                       #
#                                                                     #
#  In this example we start with a perfect FCC Ni lattice, displace   #
#  the atoms using MC for 1000 steps so that they are no longer at    #
#  their perfect lattice positions, then use teh moecular dynamics    #
#  QUENCH command to relax the atoms back toward their perfect        #
#  positions.                                                         #
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#     The format of the MC command is                                 #
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#         MC  nstep temp                                              #
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#  where   nstep       is the number of MC steps to perform           #
#          temp        is the temperature of the algorithm            #
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#  also needed is the SIZE command..                                  #
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#         SIZE size                                                   #
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#  where  size         is the Metropolis step size  (angstroms)       #
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read ../nial.txt
box 8 8 8
fill particle 4
1  1/4 1/4 1/4
1  1/4 3/4 3/4
1  3/4 1/4 3/4
1  3/4 3/4 1/4
fill go
scale 3.52
write energy
write cor mc.cor
#
#  Do Metropolis for 1000 steps at 800 K
#
size 1e-3
mc 1000 800
write energy
write cor +mc.cor
#
#  Set mass for following Quench
#  (You don't need to set the mass for MC command)
#
select all
# note - MASS1 is set in the  nial.txt  file
mass MASS1
#
#  Quench resulting configuration
#
dtime 3e-15
quench 1000
write energy
write cor +mc.cor