Computational Physics and Chemistry

Case Study 10: Lennard-Jones: Andersen thermostat

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:

corp.f      gasdev.f    md.f        sample.f    store.f
eneri.f     init.f      ranf.f      setvel.f    toterg.f
force.f     lattice.f   rantest.f   solve.f

The include files:

conf.inc        parameter.inc   samp.inc        veloc.inc
npt.inc         potential.inc   system.inc

The makefile:

Makefile

 In directory: Run/

lj.dVelnu10. : distribution of the velocities (see fig. 6.1)
lj.vacf.10.: results mean square displacement, velocity auto corr. ...
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
             simultion
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