Adaptive biasing force

These difficulties can be circumvented by using the adaptive biasing force (ABF) method of Darve, Pohorille, and coworkers [18, 28, 29], which is based on unconstrained molecular dynamics simulations. This is a very efficient approach which begins by establishing a simple formula to calculate d,4/d from regular molecular dynamics in which is not constrained. This derivative represents the mean force acting on . Therefore if we remove this force from the system we obtain... 

Call to ABF subroutine, which computes the derivative of the free energy using (4.33) and adds the adaptive biasing force. It takes as input the current acceleration al and returns the new acceleration with ABF added. /... 

Applies the adaptive biasing force, al is the new acceleration. This is an output variable. M is a diagonal matrix with atom masses. /... 

Darve, E., Rodrfguez-Gomez, D., Pohorille, A. Adaptive biasing force method for scalar and vector free energy calculations. J. Chem. Phys. 128(14) (2008). doi 10.1063/1.2829861... 

Lelievre, T, Rousset, M., Stoltz, G. Long-time convergence of an adaptive biasing force method. Nonlinearity 21(6) (2008). doi 10.1088/0951-7715/21/6/001... 

In order to deal with these challenges, pharmaceutical companies will need to adapt their detailing approaches radically the quantity of interactions will no longer be a determining factor and the quality of sales force-physician interaction will have to be lifted to new levels. A recently conducted McKinsey survey of more than 100 physicians across the US revealed that physicians gave top marks to companies whose sales force members are informed, responsive and likeable and provide non-biased patient information. A consultative approach will become key. Accordingly,... 

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