SpinMolDyn is a Matlab-based software suite for prediction and analysis of CW EPR from Molecular Dynamics (MD) simulations.
It has been developed by Dr Vasily Oganesyan and his research group at the University of East Anglia.
What SpinMolDyn does
SpinMolDyn is a multi-modular code that offers very fast simulation times using a combination of efficient acceleration techniques. As a result, simulations of spectral line shapes are produced in literally seconds or minutes on a common laptop. This makes SpinMolDyn a highly efficient tool.
The current version of SpinMolDyn also includes the module for prediction of 2H quadrupolar NMR spectra.
In addition to prediction of spectra from MD, SpinMolDyn can also be used for generating Brownian Dynamics (BD) trajectories for subsequent spectral predictions as well as calculation of correlation functions of molecular motions.
Apart from processing MD trajectories for spectral simulations, the software also provides extra useful features for direct assessment and analysis of the impacts of different motional contributions on the spectral line shapes. It does this by combining trajectories (MD+MD, BD+BD, MD+BD) or excluding motional contributions from trajectories (e.g. global and local motions in complex molecules such as proteins).
Try out SpinMolDyn
To request the latest trial beta version of SpinMolDyn, please complete the form below (or open the request form in a new window).
You will then receive an email including a link that allows you to download the software in a ZIP file. Unzip the file and follow the instructions in the readme.txt file on how to run SpinMolDyn in Matlab.
Give your feedback
Your feedback is important for improving the software performance and its future development.
We would value your comments on SpinMolDyn. You can feed back using the form below (or open the feedback form in a new window).
Funding
The development work on SpinMolDyn has been partially funded in different years by EPSRC and the Leverhulme Trust.