Computational Physics and Chemistry

Case Study 9: Equation of State of the Lennard-Jones Fluid (muVT)

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The Case study contains the following files:


In directory Source/

The Fortran subroutines:

adjust.f    ener.f      mc_npt.f    ranf.f      sample.f
corp.f      eneri.f     mcmove.f    rantest.f   store.f
coru.f      lattice.f   mcvol.f     readdat.f   toterg.f

The include files:

conf.inc        npt.inc         parameter.inc   potential.inc   
system.inc

The makefile:

Makefile

In directory: Run/

lj.model   : defining type of Lennard-Jones interactions
lj.prth    : defining heading and number of output data for
             calculating the standard deviation 
lj.res     : contains end configuration and can be used to restart the
             simulation
run        : script to run the program (after compilation):

In directory: Block/

The Fortran program:

block.f

The makefile:

Makefile

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