计算统计力学教程_C++_Python_下载.zip

This tutorial demonstrates how to use umbrella sampling with replica exchange. The tutorial uses a simple Ising model simulation code that I cooked up for the purpose of demonstration (i.e., it is not in any way optimized and may not be correct). Instructions to accompany the the codes are given here: https://sites.google.com/site/aaronskeys/resources/tutorials/umbrella-sampling prerequisite: Obtain a simulation code capable of generating trajectories. (demonstrated here in terms of the Ising model). The steps to using the library are as follows: step0: Generate a nucleation trajectory by brute force step1: Simple umbrella sampling with a single window and moving biasing potential. step2: Naive replica exchange on a single processor. step3: Replica exchange with MPI