Script Interface and Running a Simulation

Running a simulation

To begin running a ClassyMC simulation, one must provide an simulation script that will provide the control parameters for the simulation. In order to have a valid simulation script a set of requirements must be met.

1. The type of Sampling must be defined. This controls how to accept/reject Monte Carlo moves in order to obtain the desired statistical distribution.
2. The forcefield/energy calculator must be specified. This also includes molecular topologies which are defined in the forcefield input file.
3. A set of Monte Carlo moves must be used to actually move the system.

Once these

Script Format

The input script allows users to use a slightly more free form format. Blank lines are ignored by default so the user may use white space at their discretion. In addition comments can be used either at the beginning of a line or after a command using the # symbol. For example both of these are valid comments.

# This is a comment
set moves 1000 #This also is a comment