
This directory contains a sample input file input.f that contains 
information needed to run the simulations such as the number of 
steps, how often to write data, type of thermostat, temperature, 
etc. Descriptions are briefly given in the file. The file also 
specifies a list Lennard-Jones parameters, with one set per line. 
They are:

atomic #, atomic mass, epsilon (in K), sigma (in A).

If the atomic # is negative the code does use this set of
parameters, and there will not be Lennard-Jones interactions
for that atom. This allows the parameters to be stored in
the data file without having to use them. Standard combination
rules are used to heterogeneous pairs of atoms. The C-C,
H-H and C-H Lennard-Jones interactions are truncated to
zero at about 0.9 times the maximum interaction distance
for the hydrocarbon potential. Coulomb forces are currently
not in the code.

