MCPRO Version 2 0 Monte Carlo Simulations for Biomolecules User s Manual William L Jorgensen and Julian Tirado Rives Department of Chemistry Yale University New Haven Connecticut 06520 8107 email william jorgensen yale edu November 2004 Contents 1 Introduction 2 Statistical Mechanics Simulations Theory 3 Energy and Free Energy Evaluation 4 New Features 5 Operating Systems 6 Installation 7 Directories and Files 8 Command File Input 9 Parameter F
RMCProfile User Manual Code version 6 4 2 Matt Tucker Andrew Goodwin and Martin Dove September 30 2009 RMCProfile Manual v6 4 2c CONTENTS Contents 1 Preface 3 2 What and why of RMC 3 2 1 The what is in a nutshell 3 2 2 The why in a nutshell 4 2 3 How RMCProfile fits into the picture 6 2 4 RMCProfile ina nutshell 6 3 Installation 7 4 Running RMCProfile 8 4 1 Input files 8 4 2 Running RMCProfile 8 43 Output files 9 5 RMCProfile version 6 input
RMCProfile User Manual Code version 6 5 2 Matt Tucker Martin Dove Andrew Goodwin David Keen Helen Playford June 27 2014 RMCProfile Manual v6 5 2 Contents 1 Introduction 1 14 We know you don t read manuals 1 2 What and why of RMC 1 3 RMCProfile introduction 2 Capabilities 21 Fitting neutron and X ray total scattering data 2 2 Fitting PDF data 2 3 Fitting the Bragg profile 2 4 Distance window constraints 2 5 Interatomic potentials 2 6 Bond valenc