DL_POLY

swMATH9140MaRDI QIDQ21133

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Related Items (25)

DL_POLY: Application to molecular simulation ⋮ Continuum interpretation of virial stress in molecular simulations ⋮ Reflections on the conformation, topology and thermodynamics of a polyelectrolyte chain in the presence of counterions with plausible applications ⋮ The General Utility Lattice Program (<scp>GULP</scp>) ⋮ Unnamed Item ⋮ Collective Mode Mining from Molecular Dynamics Simulations: A Comparative Approach ⋮ Coarse-grained atomistic simulation of dislocations ⋮ On the estimation of the curvatures and bending rigidity of membrane networks via a local maximum-entropy approach ⋮ Multiscale modeling and simulation of single-crystal mgo through an atomistic field theory ⋮ A boundary element method for the analysis of CNT/polymer composites with a cohesive interface model based on molecular dynamics ⋮ Evolution of nanoscale defects to planar cracks in a brittle solid ⋮ General purpose molecular dynamics simulations fully implemented on graphics processing units ⋮ Non-equilibrium molecular dynamics simulation study of heat transport in hexahydro-1,3,5-trinitro-s-triazine (RDX) ⋮ Deconstructing classical water models at interfaces and in bulk ⋮ Length-scale dependence of hydration free energy: effect of solute charge ⋮ A highly vectorised ``link-cell FORTRAN code for the DL\_POLY molecular dynamics simulation package ⋮ DL_POLY_2 adaptations for solvation studies ⋮ Characterizing the fracture parameters of a graphene sheet using atomistic simulation and continuum mechanics ⋮ Performance of the 3D FFT on the 6D network torus QCDOC parallel supercomputer ⋮ DL_POLY_3: the CCP5 national UK code for molecular–dynamics simulations ⋮ Novel mechanical behavior of ZnO nanorods ⋮ Analyses of tensile deformation of nanocrystalline \(\alpha-\text{Fe}_2\text{O}_3+fcc-\)Al composites using molecular dynamics simulations ⋮ Fast electrostatic solvers for kinetic Monte Carlo simulations ⋮ Molecular dynamics. With deterministic and stochastic numerical methods ⋮ The Effect of Global Smoothness on the Accuracy of Treecodes

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