SANS Spectra with PLUMED: Implementation and Application to Metainference.

Abstract

Using small-angle scattering with either X-ray or neutron sources has become common in the investigation of soft-matter systems. These experiments provide information about the coarse shape of the scattered objects, but obtaining more-detailed information can usually only be achieved with the aid of molecular simulations. In this Application Note, we report the implementation of an extension in PLUMED to compute the small-angle neutron scattering (SANS), which can be used for data processing as well for enhanced sampling, in particular with the metainference method to bias simulations and sample structures with a resulting spectrum in agreement with an experimental reference. Our implementation includes a resolution function that can be used to smear the SANS intensities according to beamline error sources and is compatible with both all-atom and coarse-grained simulations. Scripts to aid in the calculation of the scattering lengths when the system is coarse-grained and to aid in preparing the inputs are provided. We illustrate the use of the implementation with metainference by performing coarse-grained simulations of beta-octylglucoside and dodecylphosphocholine micelles in water. With different software and different Hamiltonians, we show that the metainference SANS bias can drive micelles to be split and to change shapes to achieve a better agreement with the experimental reference.