Understanding Molecular Simulation

"UnderstandingMolecularSimulation:FromAlgorithmstoApplications"explainsthephysicsbehindthe'recipes'ofmolecularsimulationformaterialsscience.Computersimulatorsarecontinuouslyconfrontedwithquestionsconcerningthechoiceofaparticulartechniqueforagivenapplication.Awidevarietyoftoolsexist,sothechoiceoftechniquerequiresagoodunderstandingofthebasicprinciples.Moreimportantly,suchunderstandingmaygreatlyimprovetheefficiencyofasimulationprogram.Theimplementationofsimulationmethodsisillustratedinpseudocodesandtheirpracticaluseinthecasestudiesusedinthetext.Sincethefirsteditiononlyfiveyearsago,thesimulationworldhaschangedsignificantly-currenttechniqueshavematuredandnewoneshaveappeared.Thisneweditiondealswiththesenewdevelopments;inparticular,therearesectionson:transitionpathsamplinganddiffusivebarriercrossingtosimulaterareevents;dissipativeparticledynamicasacourse-grainedsimulationtechnique;novelschemestocomputethelong-rangedforces;Hamiltonianandnon-Hamiltoniandynamicsinthecontextconstant-temperatureandconstant-pressuremoleculardynamicssimulations;multiple-timestepalgorithmsasanalternativeforconstraints;defectsinsolids;thepruned-enrichedRosenbluthsampling,recoil-growth,andconcertedrotationsforcomplexmolecules;and,paralleltemperingforglassyHamiltonians.ExamplesareincludedthathighlightcurrentapplicationsandthecodesofcasestudiesareavailableontheWorldWideWeb.Severalnewexampleshavebeenaddedsincethefirsteditiontoillustraterecentapplications.Questionsareincludedinthisnewedition.Nopriorknowledgeofcomputersimulationisassumed.