ms2: A Molecular Simulation Tool for Thermodynamic Properties

More documents

Recommendations

Info

$Nanomechanical strength and fracture mechanisms of hierarchical ...$

dr i COM Site j Site i Figure 3: Schematic of the different cut-off modes. Using the site-site cut-off mode, the interaction between the two sites marked by a dot is explicitly evaluated, since they are within the cut-off radius indicated by the dotted line. The distance between the centers of mass (COM), marked by a cross, is irrelevant. Using the center of mass cut-off mode, none of the site-site interactions of the two molecules are explicitly evaluated, since the centers of mass are not within the cut-off radius. The distance between the center of mass and one particular site of moleculeiis defined asdri. 32 COM
Figure 4: UML class diagram of <strong>ms2</strong>, showing object attributes. The bold headers specify the class name, while the italic names correspond to the program files, the class is implemented. The arrows indicate the command structure, while the bold arrows indicate in<strong>for</strong>mation transfer. For a better understanding of the structure, following abbreviations are introduced into the diagram: CC: ChargeCharge; CD: ChargeDipole; CQ: ChargeQuadrupole; DC: DipoleCharge; DD: DipoleDipole; DQ: DipoleQuadrupole; QC: QuadrupoleCharge; QD: QuadrupoleDipole; QQ: QuadrupoleQuadrupole 33
Page 1 and 2: ms2: A Molecular Simulation Tool fo
Page 3 and 4: 2. Introduction Due to the advances
Page 5 and 6: 3. Simulation programms2 The simula
Page 7 and 8: sense that the specified chemical p
Page 9 and 10: 3.3.3. Chemical potential The chemi
Page 11 and 12: 3.3.6. Transport properties In ms2,
Page 13 and 14: −0.5 < x, y, z < 0.5. The advanta
Page 15 and 16: Q = 2aq. The electrostatic interact
Page 17 and 18: Programming (OOP). It should be men
Page 19 and 20: motion, kinetic energy calculation,
Page 21 and 22: • PGI pgf95 4 with ”-r8 -fastss
Page 23 and 24: memory scales linearly with the num
Page 25 and 26: Applyingms2par is simple and should
Page 27 and 28: Table 1: Computational demand for t
Page 29 and 30: Table 3: NEC SX8R ”ftrace” prof
Page 31: i r ij ij Figure 2: Schematic of t
Page 35 and 36: Figure 6: Runtime for the equimolar
Page 37 and 38: (a) (b) Figure 8: ms2 runtime of th
Page 39 and 40: Figure 10: Snapshot of ms2par gener
Page 41 and 42: Figure 12: Snapshot of a ternary mi
Page 43 and 44: [24] Eckl, B., Vrabec, J., and Hass
Page 45 and 46: Supplementary Material to ms2: A Mo
Page 47 and 48: The partial derivative of the resid
Page 49 and 50: 2. Details ofms2 This section provi
Page 51 and 52: where u µRF i is its contribution
Page 53 and 54: 3. Modular structure - example The
Page 55 and 56: Table 2 continued Parameter Option
Page 57 and 58: An example for a *.par file is give
Page 59 and 60: Table 4: Parameters and options spe
Page 61: References [1] Allen, M. and Tildes

ms2: A Molecular Simulation Tool for Thermodynamic Properties

Create successful ePaper yourself

Delete template?

Save as template?