Computational Physics and Chemistry
Exercise 14: Vapor-liquid Equilibrium
This Exercise consists of two parts.
You can download Exercise 14a (Monte Carlo - NVT) in zip-format or in tar.gz-format.
And you can download Exercise 14b (Gibbs-Ensemble) in zip-format or in tar.gz-format.
Exercise 14a contains the following files:
- In directory Source/
The Fortran subroutines:
adjust.f ener.f eneri.f lattice.f
mcmove.f mc_nvt.f readdat.f sample.f
store.f toterg.f writepdb.f
The C subroutines:
ran_uniform.c sstmm.c
The include files
conf.inc parameter.inc potential.inc system.inc
The makefile:
Makefile
- In directory: Run/
lj.model : defining type of Lennard-Jones interactions
lj.res : contains end configuration and can be used to restart the
simulation
run : script to run the program (after compilation)
Exercise 14b contains the following files:
- In directory Source/
The Fortran subroutines:
adjust.f ener.f eneri.f gibbs.f
init_chem.f lattice.f mcmove.f mcswap.f
mcvol.f readdat.f sample.f store.f
toterg.f
The C subroutines:
ran_uniform.c sstmm.c
The include files
chem.inc conf.inc parameter.inc potential.inc
system.inc
The makefile:
Makefile
- In directory: Run/
lj.model : defining type of Lennard-Jones interactions
lj.res : contains end configuration and can be used to restart the
simulation
run : script to run the program (after compilation)
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