FitEnsemble

Release:1.0 Date:November 20, 2014

FitEnsemble is a software package for modeling conformation ensembles of macromolecules. Using the linear virtual biasing potential (LVBP) formalism [R1], FitEnsemble infers conformational ensembles that best capture a set of experimental measurements.

To construct a conformational ensemble, you will need a “prior” ensemble. This guess should ideally be sampled from the approximate equilibrium of your system. To perform an LVBP calculation, you will need three inputs:

• A set of conformations (from MD simulations, for example)
• A set of experimental measurements and their uncertainties
• Predicted experimental observables for each conformation

Table of Contents:

• Installation
• Tutorial

[R1]	Beauchamp, K. A., Das, R. , Pande, V. S. Inferring Conformational Ensembles from Noisy Experiments. In preparation.