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                    PolyOnTheFly 
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PolyOnTheFly is a Molecular Dynamics code (MD) written in FORTRAN 90/95.
The project has been developed by Matteo Bonfanti @ CDGT Group
For information or support, write to matteo.bonfanti@unimi.it

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   | Capabilities |
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* Ring Polymer Molecular Dynamics
* Equilibration with Langevin Dynamics 
* Symplectic propagators: Velocity-Verlet, Vanden-Eijnden 
  Ciccotti Integrator, Path Integral Langevin Equation (PILE) 
* Integrated with SIESTA and DFTB+
  for on-the-fly computation of the forces
* MPI parallelization over the trajectories

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   |  Compiling   |
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To compile PolyOnTheFly, first edit the beginning section of the Makefile, containing 
some user definable options. 
Some directories are needed to store preprocessed and compiled source: these 
directories can be made by typing "make directories" in the "PolyOnTheFly" main directory.
Then simply type "Make" in the same "PolyOnTheFly" directory.
The executable will be compiled and stored in the "PolyOnTheFly/Executables" directory.

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   |   Examples   |
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Some input examples are provided in the "INPUT-SAMPLES" directory.

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   | References |
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* Velocity-Verlet     http://en.wikipedia.org/wiki/Verlet_integration#Velocity_Verlet
* Vanden-Eijnden Ciccotti Integrator   http://dx.doi.org/10.1016/j.cplett.2006.07.086
* Path Integral Langevin Equation (PILE)   http://dx.doi.org/10.1063/1.3489925)
* SIESTA    http://www.icmab.es/siesta/
* DFTB+     http://www.dftb-plus.info/

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   | Acknowledgments |
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We thanks CINECA for the support in developing the 
MPI parallelization (project Si-RPMD within the LISA initiative)