Computational Physics and Chemistry

Case Study 18: Equation of State of Lennard-Jones Chains

You can download this Case Study in zip-format or in tar.gz-format.
The Case study contains the following files:


In directory Source/


The Fortran subroutines:

adjust.f       enerr.f        initlat.f      ranf.f         store.f
bondl_g.f      enint.f        mccbmc.f       ranor.f        toterg.f
cbmc.f         gauss.f        mcmove.f       rantest.f
eneri.f        grow.f         mcvol.f        sample.f
enerlj.f       init.f         potentials.f   select.f

The include files:

par.inc         particle.inc    potential.inc

The makefile:

makefile


In directory: Run/

chain.prth    : defining heading and number of output data for
                calculating the standard deviation 
chain.res     : contains end configuration and can be used to restart the
                simulation
run           : script to run the program

We make no warranties, express or implied, that the programs contained in this work are free of error, or that they will meet your requirements for any particular application. They should not be relied on for solving problems whose incorrect solution could result in injury, damage, or loss of property. The authors and publishers disclaim all liability for direct or consequential damages resulting from your use of the programs