Computational Physics and Chemistry
Case Study 26: Comparison of Schemes for the Lennard-Jones Fluid
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 dist2.f mc_nvt.f new_vlist.f sample.f
cell.f ener.f mcmove.f ranf.f store.f
corp.f eneri.f neigcell.f rantest.f toterg.f
coru.f lattice.f new_nlist.f readdat.f
The include files:
conf.inc nlist.inc potential.inc verlet.inc
method.inc parameter.inc system.inc
The makefile:
Makefile
- In directory: Run/
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
lj.model : parameters for the potential
run : script to run the program (after compilation)
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