COALESCENCE

Coalescence modification to Saunders KICK version

The kick script is based on the stochastic search procedure originally defined by M. Saunders: "Stochastic Search for Isomers on a Quantum Mechanical Surface" M. Saunders, J. Comput. Chem. 2004, 25, 621 - 626.
The original Fortran code was rewritten in Javascript for web version. Coalescence kick procedure was developed by Boris Averkiev in the Boldyrev group at Utah University. "Geometry and Electronic Structure of Doped Clusters via the Coalescence Kick Method"
B. Averkiev, 2009, Ph.D. dissertation, Utah State University, Logan, Utah, 18-25

Algorithm written in c++ by Boris Averkiev can be found at github repository.

Help from Valerije Vrček (discussion), Hendrik Zipse (documentation, suggestions) and Vasily Korotenko (testing) is greatly appreciated. Please report all suggestion, changes, improvements, and usage to dsakic@pharma.hr


OUTPUT


Distance parameter: (Angstrom)

Number of new files:

Number of loops toward coalescence:


Input XYZ coordinates*: