mc_ensembles.F File Reference

#include "../../base/base_uses.f90"

Go to the source code of this file.

Modules
module	mc_ensembles
	Used to run the bulk of the MC simulation, doing things like choosing move types and writing data to files.

Functions/Subroutines
subroutine, public	mc_ensembles::mc_run_ensemble (mc_env, para_env, globenv, input_declaration, nboxes, rng_stream)
	directs the program in running one or two box MC simulations More...
subroutine, public	mc_ensembles::mc_compute_virial (mc_env, rng_stream)
	Computes the second virial coefficient of a molecule by using the integral form of the second virial coefficient found in McQuarrie "Statistical Thermodynamics", B2(T) = -2Pi Int 0toInf [ Exp[-beta*u(r)] -1] r^2 dr Eq. 15-25 I use trapazoidal integration with various step sizes (the integral is broken up into three parts, currently, but that's easily changed by the first variables found below). It generates nvirial configurations, doing the integration for each one, and then averages all the B2(T) to produce the final answer. More...