====================================================================== Program POLYCARLO Prediction of solution properties of flexible-chain polymers: a computer-simulation undergraduate experiment J. Garcia de la Torre, University of Murcia, Spain Eur. J. Phys. 29, 945-956 (2008) ====================================================================== Code 2. GS or GSLJ model Output file (this file): exampleGSLJ-r.txt Input data file: exampleGSLJ-d.txt ====================================================================== General data ------------ N= 20 Total number of conformations: 100000 Number of conformations for averaging: 10000 Sampling frequecy for averaging: 10 Seed for random number generator: 654321 Hydrodynamic calculations? (0-No, other-Yes): 1 Radial distribution function P(r) ? (0-NO, other-Number of intervals): 0 Model-specific data ------------------- Hookean constant= 3.00 Lennard Jones parameters EPS=0.10 SIG=0.80 RCUT=3.00 Amplitude of Monte-Carlo coordinate displacement= 0.500 -------------- FINAL RESULTS: Number of rejected conformations = 548729 Percent of rejected conformations= 27.44 Reduced mean square end-to-end distance *= 31.145 +- 1.415 Reduced mean square radius of gyration *= 5.116 +- 0.161 Reduced diffusion coefficient D*= 0.63082+- 0.00307 Reduced intrinsic viscosity [eta]*= 53.104+- 1.357 ====================================================================== General data ------------ N= 40 Total number of conformations: 300000 Number of conformations for averaging: 30000 Sampling frequecy for averaging: 10 Seed for random number generator: 654321 Hydrodynamic calculations? (0-No, other-Yes): 0 Radial distribution function P(r) ? (0-NO, other-Number of intervals): 0 Model-specific data ------------------- Hookean constant= 3.00 Lennard Jones parameters EPS=0.10 SIG=0.80 RCUT=3.00 Amplitude of Monte-Carlo coordinate displacement= 0.500 -------------- FINAL RESULTS: Number of rejected conformations = 3377839 Percent of rejected conformations= 28.15 Reduced mean square end-to-end distance *= 72.897 +- 4.642 Reduced mean square radius of gyration *= 11.877 +- 0.355 ====================================================================== General data ------------ N= 20 Total number of conformations: 1000000 Number of conformations for averaging: 100000 Sampling frequecy for averaging: 10 Seed for random number generator: 654321 Hydrodynamic calculations? (0-No, other-Yes): 0 Radial distribution function P(r) ? (0-NO, other-Number of intervals): 20 P(r) from r=0.0 to rmax= 15.00 Model-specific data ------------------- Hookean constant= 3.00 Lennard Jones parameters EPS=0.10 SIG=0.80 RCUT=3.00 Amplitude of Monte-Carlo coordinate displacement= 0.500 -------------- FINAL RESULTS: Number of rejected conformations = 5492006 Percent of rejected conformations= 27.46 Reduced mean square end-to-end distance *= 32.218 +- 0.934 Reduced mean square radius of gyration *= 5.268 +- 0.113 0.375 0.00016 1.125 0.00911 1.875 0.02895 2.625 0.06379 3.375 0.10116 4.125 0.13753 4.875 0.14901 5.625 0.14772 6.375 0.13207 7.125 0.09923 7.875 0.06549 8.625 0.03658 9.375 0.01770 10.125 0.00781 10.875 0.00239 11.625 0.00088 12.375 0.00036 13.125 0.00006 13.875 0.00000 14.625 0.00000 ======================================================================