GPU-Accelerated Large-Scale Molecular Simulation Toolkit
Station: Documentation

(1) Soft anisotropic particle simulation

System: triblock Janus particles with $\alpha^{R}$=396, $\alpha^{A}$=132, $\beta$=65 and $\nu$ =0.5.

Box size
Number of particles
Time steps per second

Hardware: GeForce GTX 680.

(2) MD-SCF simulation of phospholipid

System: phospholipid dipalmitoylphosphatidylcholine (DPPC) in water system  LW1 (307,200 particles) and LW2 (1,048,576 particles)

Hardware: The performances of parallel 96 CPUs are measured on cluster Crescol (Intel E7330, 2.4 GHz) with OCCAM package. The performances of GPU are measured on GeForce GTX 580.

(3) Surface initiated polymerization simulation

System: the radius of the ball 15; initiator density 0.506; the number of initiators 1,431; the number of frozen particles on the surface of the ball 9,932; the number of monomers 42,4114; the number of all particles 434,046; volume (80.06)$^{3}$; time steps per second 126.4$\pm$0.3.

Hardware: Tesla C2050

(4) Coarse-grained simulation of polymer by numerical potential method

System: polystyrene melt with chain length = 50 (50 particles in CG model)

Hardware: the performances of parallel CPUs are measured on Intel E5440, 2.83 GHz with code IBIsCO. the performances of GPU are measured on GTX 680.