WOOPS (Water Orientation Order on the Protein Surface) is a software package designed to project the water dipole orientation onto the surface of a protein. The software itself calculates the 1st and 2nd Legendre polynomials of the water dipole unit vector projected onto the vector connecting a given surface water to a given protein atom and averages this parameter over a simulation trajectory.
- Download User Guide via Drop Box @ ASU (woops_userGuide.pdf)
- Download Program and Examples via Drop Box @ ASU (woops_v1.0.tar.gz - 782.2MB)
Reference to published work:
- Dipolar Nanodomains in Protein Hydration Shell, J. Phys. Chem. Lett., 2015, 6(3), pp.407-412
This work was supported by the National Science Foundation (Grant No. CHE-1464810).
By downloading the code you agree to the following license agreement:
© 2015 Arizona Board of Regents acting for and on behalf of Arizona State University ("ABOR"). All rights reserved. This software is protected by the copyright laws of the United States and international treaties, may not be copied, reproduced, distributed, sold or offered for sale without the express written permission of the copyright owner, and is only for academic, non-commercial use. No modifications or derivations of this software are permitted under any circumstances, and this software may not be incorporated into any other software or other work. ABOR shall not be liable for any actions taken in reliance on use of this software.