A scalable parallel Monte Carlo method for free energy simulations of molecular systems

@article{Khan2005ASP,
  title={A scalable parallel Monte Carlo method for free energy simulations of molecular systems},
  author={Malek O. Khan and Gareth Kennedy and Derek Y. C. Chan},
  journal={Journal of Computational Chemistry},
  year={2005},
  volume={26}
}
We present a method of parallelizing flat histogram Monte Carlo simulations, which give the free energy of a molecular system as an output. In the serial version, a constant probability distribution, as a function of any system parameter, is calculated by updating an external potential that is added to the system Hamiltonian. This external potential is related to the free energy. In the parallel implementation, the simulation is distributed on to different processors. With regular intervals the… 
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