A parallel algorithm for molecular dynamics simulation of branched molecules
To get an insight into the effects of molecular architecture in the behaviour of thin lubricant films we have devised an algorithm for simulation of branched molecules. We have used this algorithm successfully to simulate branched isomers of C-30 However the algorithm is flexible enough to be used for the simulation of more complex branched molecules. The resulting algorithm can be used in molecular dynamics simulation of branched molecules and could be helpful in designing new materials at the molecular level. (C) 2002 Elsevier Science B.V. All rights reserved.
molecular dynamics branched molecules computer simulation molecular structure boundary lubrication and parallel processing