Theory
The methods behind CAPS
One page per family of methods: 88 methods, each with its equation, the symbols and their defaults in CAPS, when to use it, where it lives in the source, which tests check it, and the papers it follows. The same pages open from the Studio's Manual.
IntegratorsVelocity Verlet · Multiple time steps (r-RESPA) · Electric field during MD · Atoms held along some axes · Rigid bodies in LAMMPS runsThermostatsStochastic velocity rescaling (CSVR) · Langevin dynamics (BAOAB) · Nosé–Hoover chains and MTK pressure couplingBarostatsBerendsen pressure coupling · Stochastic cell rescaling · Full-shape cell and stress controlMinimisersL-BFGS · FIRE · Conjugate gradients and steepest descent · Capped-force push-offElectrostaticsDamped shifted force (DSF) · Smooth particle-mesh Ewald (SPME) · Ewald summation (reference)Force fieldsDL_POLY export (FIELD, CONFIG, CONTROL) · Universal force field (UFF) · Charge equilibration (QEq) · General AMBER force field (GAFF) · Gasteiger–Marsili charges (PEOE) · Water models and their massless sites …ChargesAdjusting computed chargesGrowthConfigurational-bias regrowth of chain ends · Functional groups on nanotubes, sheets and fillers · Chain growth by trial placement · Thiolate ligands on metal particles · Clusters from periodic structures · Cleaving molecular crystals …PackingOverlap-penalty packingProtocols21-step compression and decompressionAnalysisStructure factors: S(q), X-ray and neutron · Free volume and pore sizes · Mean-square displacement and diffusion · Adsorption locator · Sorption: Widom insertion and grand-canonical Monte Carlo · Shear viscosity by Green–Kubo …Coarse-grainedDissipative particle dynamics (mesoscale) · Kremer–Grest bead-spring melts · DPD chain stiffness and domains · DPD branched molecules and templated starts · Iterative Boltzmann inversion · Chemistry-aware coarse-grained mapping …DFT surfacesTermination height from the bond length · One k-point density for every cell · Adsorption energy from three runs · Work function and charge-density difference