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Waterball interface

Boundary potential for MD simulations carried out in spherical water droplet. Two potentials are implemented and can be selected by keyword waterball_type:

Input file must be a PDB with water residues named WAT.



[1] R. Sankararamakrishnan, K. Konvicka, E. L. Mehler, H. Weinstein, Solvation in simulated annealing and high-temperature molecular dynamics of proteins: a restrained water model, Int. Journal of Quantum Chemistry 7, 147-186, 2000

[2] D. Beglov, B. Roux, Finite representation of an infinite bulk system: solvent boundary potential for computer simulations, Journal of Chemical Physics 100 (12), 9050-9063, 1994

[3] A. Brunger, C. L. Brookds III, M. Karplus, Stochastic boundary condition for molecular dynamics simulations of ST2 water, Chemical Physics Letters 105(5), 495-498, 1984