Costs long-range

In the context of molecular simulation, particularly biomolecular modelling, a critical aspect for numerical simulation is the presence of long-range Coulombic forces which render the force computations much more costly... 

Despite all the effort to reduce both the frequency of Coulomb solves (periodic or not) and the computational complexity of each call when required, the long-range force evaluation remains the dominant computational cost of MD simulations. 

In weighing the pros and cons of inside staff versus outside contractors, the most useful determinant is long-range cost-effectiveness. It s easy to underestimate the true cost of using employee resources, since these expenses are "buried" within ongoing business. 

If a company s long-range plans call for the expansion of the proposed plant in a few years, the company may substantially reduce the cost of that expansion by making provisions for it in the current plans. 

These are the overhead costs that it takes to operate a company. The item consists of all the administrative costs that cannot be assigned to a given project. It includes the expenses and salaries of the president, board of directors, treasurer, division managers, long-range planners and accountants. These costs average about 4% of the total sales. 

There are risks and costs to a programme of action, but they are far less than the long-range risks and costs of comfortable inaction. 

The government s long-range goal, according to the Energy Security Act of July 1980, was to build twenty commercial plants, each costing about 1.5- 2.0 billion which by 1992 would have produced two million barrels per day. (72) The present plan calls for... 

An exact determination of the relative values of P for the BPTI and villin simulations is not possible, because some algorithmic developments reduce computational costs (particularly methods that allow one to increase the size of the time step and to efficiently treat long-range interactions), while others increase the costs (e.g., more detailed force fields and appropriate boundary conditions). But we can place reasonable bounds on the historical growth rate of P by using r=l and r=2 as lower and upper limits on the costs of calculating interatomic interactions. 

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