Interactive computer animation of macromolecules

Abstract Conformational properties of complex macromolecules are studied using a number of simulation techniques including energy minimization and molecular dynamics Analysis of conformational parameters and their evaluation in the course of the simulation process is a crucial part of the study but proves to be an extremely tedious and time-consuming task Software tools which incorporate computer graphics, animation and numerical operations in an interactive database environment, should make the process much more efficient A system for performing interactive animation of molecular motion using the BRUGEL graphics package is described By ‘interactive’ is meant not only control over animation speed but also the possibility of freezing the animation stream at will and analysing individual conformations with the same tools available for analysis of complex molecular models This is implemented for two distinct animation cases: for non-affine transformations by streaming coordinate data from disc storage and for rigid-body movement by streaming orthogonal transformation matrices