Monte Carlo simulations with a generalized detailed balance using the quantum-classical isomorphism

Abstract

The main idea of this work is that the quantum-classical isomorphism is a suitable framework for a generalization of the notion of detailed balance. The quantum-classical isomorphism is used in order to develop a Monte Carlo simulation with controlled deviation from detailed balance, that is with a generalized detailed balance and known relative entropy with respect to the reference process at each point. In order to apply this method to molecular simulations a new algorithm for realization of a partial chirotope, based on linear programming, a new distance geometry algorithm and a new all-atom off-lattice Monte Carlo method are proposed.