Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Integrated Modeling Program, Applied Chemical Theory (IMPACT)

We provide an overview of the IMPACT molecular mechanics program with an emphasis on recent developments and a description of its current functionality. With respect to core molecular mechanics technologies we include a status report for the fixed charge and polarizable force fields that can be used with the program and illustrate how the force fields, when used together with new atom typing an...

Theory of Linear Equations Applied to Program Transformation

In this paper is presented a technique for transforming a class of recursive equations called linear equations into iterative equations. Linear equations are characterized by involving at the most one recursive call for any invocation. In contrast to the conventional techniques, the scheme of program transformation presented here involves finding the solution of the given linear equation and tr...

Integrated Multi-Scale Modeling of Diamond Chemical Vapor Deposition

The fundamental mechanisms of diamond growth occur on the atomic scale. However, the geometry of the deposition reactor and the other operating parameters directly affect the chemical composition of the gas and the temperature at the growth surface. The properties are in turn controlled by both atomicand microstructural-scale features. By developing diamond growth models at each length scale an...

Open pre-schools at integrated health services—A program theory

INTRODUCTION Family centres in Sweden are integrated services that reach all prospective parents and parents with children up to their sixth year, because of the co-location of the health service with the social service and the open pre-school. The personnel on the multi-professional site work together to meet the needs of the target group. The article explores a program theory focused on the o...

Partial Chemical Equilibrium : Theory and Implementation in the Program