| Popis: |
Once the potential energy function (PEF), as a whole, has been chosen, one may proceed to its practical application in a computer simulation. At this point new decisions must be made, based on additional considerations regarding the purpose of the calculations, the computing facilities available and, consequently, the computing time required for the simulations. These considerations are not independent of each other and the final approach adopted may imply the inclusion of additional approximations, as explained below. |
