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一个很好的分子动力学程序

XMD Example files

Examples are stored in separate directories.  Each directory includes the XMD input
file and the resulting output files.

cavity.xm     Constraining particles with the CONSTRAIN CAVITY command  
csi.xm        Using the Tersoff C-Si potential
csipair.xm    Using auxillary pair potentiails with Tersoff C-Si potential
colorhsb.xm   Using color with xmd PLOT command.
colorhue.xm      "
colorrgb.xm      "
econst.xm     Calculate elastic constants B and C' (which gives C11 and C12)
econst2.xm    Calculate elastic constants C44
formula.xm    Using FORMULA option with PAIR potential model           
formeam.xm    Using FORMULA option with EAM potential model
plot.xm       Making a PLOT                                            
relax.xm      Relaxing a lattice using CMD and QUENCH commands         
screw.xm      Create a screw dislocation using the SCREW command
stress.xm     Calculate the internal stress                            
surfe.xm      Calculate the surface energy for 100 surface of Ni at 0K
testtag.xm    Write tag values as types into COR file using TAG option
timestep.xm   Find optimum step size                                   
velocity.xm   Setting linear and angular velocities with the VELOCITY command.
mc.xm         Simple MC command example.


XMD Potential files
CSi.txt       Carbon-Silicon from Tersoff
Still.txt     Stillinger-Weber Silicon potential
au.txt        Gold EAM potential adapted from R.A.Johnson by Pei Zeng
co.txt        Cobalt EAM potential fitted by S. Chen
nbal.txt      Niobium-Aluminum Potential from D. Kim
nial.txt      Nickel-Aluminum EAM potential from A. F. Voter and S. P. Chen
rual.txt      Ruthenium-Aluminum EAM potential from C. S. Becquart