Geodesic
L-MOLKERN: a~Simulation Package for Polarizable Free-Energy Calculations
Matematičeskaâ biologiâ i bioinformatika, Tome 7 (2012), pp. 398-409.

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The L-MOLKERN package is proposed to calculate the free-energy differences by $\lambda$-dynamics method. To improve the accuracy of calculations of molecules with different charge states the L-MOLKERN uses the new Net-q method for incorporating polarizability. Applications to model systems such as barnase mutants confirm the increase in accuracy. High level of L-MOLKERN scalability for parallel calculations is demonstrated. 
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     author = {Eduard S. Fomin and Nikolay A. Alemasov},
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Eduard S. Fomin; Nikolay A. Alemasov. L-MOLKERN: a~Simulation Package for Polarizable Free-Energy Calculations. Matematičeskaâ biologiâ i bioinformatika, Tome 7 (2012), pp. 398-409. http://geodesic.mathdoc.fr/item/MBB_2012_7_a1/

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