Our simulation ends at the sub-diffusion region.

The center of mass calculation result of Solomon. Temperature 420K. molecule=1. First 10 timestep.

cmmole%>%filter(mol==1)%>%head(10)
##    mol       xu       yu       zu
## 1    1 24.29334 8.134109 19.68630
## 2    1 24.29662 8.131644 19.68209
## 3    1 24.29982 8.129437 19.67783
## 4    1 24.30296 8.127451 19.67354
## 5    1 24.30599 8.125683 19.66923
## 6    1 24.30898 8.124048 19.66492
## 7    1 24.31198 8.122546 19.66067
## 8    1 24.31497 8.121151 19.65646
## 9    1 24.31792 8.119893 19.65232
## 10   1 24.32080 8.118813 19.64820

The center of mass calculation result of me. Temperature 420K. molecule=1. First 10 timestep.

foreach(i=1:timestep,.combine = rbind,.packages = c("magrittr","dplyr"))%do%{atom.420.1[(1+atomnum*(i-1)):(atomnum*i),]%>%filter(mol==1)%>%
    summarise(mol=1,xu=sum(xu*mass)/totmass,yu=sum(yu*mass)/totmass,zu=sum(zu*mass)/totmass)}
##    mol       xu       yu       zu
## 1    1 24.62876 8.134085 19.68629
## 2    1 24.63204 8.131623 19.68208
## 3    1 24.63524 8.129415 19.67782
## 4    1 24.63837 8.127430 19.67353
## 5    1 24.64140 8.125662 19.66922
## 6    1 24.64440 8.124031 19.66491
## 7    1 24.64739 8.122530 19.66066
## 8    1 24.65039 8.121133 19.65645
## 9    1 24.65333 8.119875 19.65231
## 10   1 24.65622 8.118793 19.64820

The corrected center of mass calculation (deduct the change in center of mass of system).Temperature 420K. molecule=1. First 10 timestep.

CM_cm(molecm = cm.mol.420,syscm=cm.system.420,mole=1)
##          xu       yu       zu mol
## 1  24.62876 8.134085 19.68629   1
## 2  24.63203 8.131622 19.68209   1
## 3  24.63524 8.129435 19.67782   1
## 4  24.63836 8.127444 19.67353   1
## 5  24.64143 8.125637 19.66923   1
## 6  24.64438 8.124035 19.66492   1
## 7  24.64741 8.122520 19.66066   1
## 8  24.65036 8.121126 19.65646   1
## 9  24.65336 8.119880 19.65230   1
## 10 24.65622 8.118807 19.64819   1

The center of mass calculation result of Solomon. Temperature 420K. molecule=0. First 10 timestep.

cmmole%>%filter(mol==0)%>%head(10)
##    mol       xu       yu       zu
## 1    0 9.852313 17.04738 17.74454
## 2    0 9.854106 17.04821 17.74627
## 3    0 9.855766 17.04907 17.74804
## 4    0 9.857326 17.04997 17.74974
## 5    0 9.858844 17.05090 17.75143
## 6    0 9.860309 17.05188 17.75314
## 7    0 9.861726 17.05292 17.73239
## 8    0 9.863092 17.05399 17.73411
## 9    0 9.864342 17.05503 17.73588
## 10   0 9.865477 17.05595 17.73769

The center of mass calculation result of me. Temperature 420K. molecule=0. First 10 timestep.

foreach(i=1:timestep,.combine = rbind,.packages = c("magrittr","dplyr"))%do%{atom.420.1[(1+atomnum*(i-1)):(atomnum*i),]%>%filter(mol==0)%>%
    summarise(mol=0,xu=sum(xu*mass)/totmass,yu=sum(yu*mass)/totmass,zu=sum(zu*mass)/totmass)}
##    mol       xu       yu        zu
## 1    0 3.061687 17.04740 0.4127794
## 2    0 3.063482 17.04821 0.4145201
## 3    0 3.065138 17.04908 0.4162846
## 4    0 3.066698 17.04997 0.4179980
## 5    0 3.068214 17.05091 0.4196797
## 6    0 3.069678 17.05189 0.4213923
## 7    0 3.071099 17.05293 0.4231219
## 8    0 3.072464 17.05400 0.4248476
## 9    0 3.073714 17.05504 0.4266115
## 10   0 3.074850 17.05596 0.4284309

The corrected center of mass calculation (deduct the change in center of mass of system).Temperature 420K. molecule=0. First 10 timestep.

CM_cm(molecm = cm.mol.420,syscm=cm.system.420,mole=0)
##          xu       yu        zu mol
## 1  3.061687 17.04740 0.4127794   0
## 2  3.063478 17.04821 0.4145227   0
## 3  3.065139 17.04910 0.4162846   0
## 4  3.066684 17.04999 0.4179893   0
## 5  3.068236 17.05089 0.4196900   0
## 6  3.069660 17.05190 0.4213986   0
## 7  3.071115 17.05292 0.4231237   0
## 8  3.072433 17.05400 0.4248543   0
## 9  3.073742 17.05505 0.4266049   0
## 10 3.074855 17.05598 0.4284282   0

The center of mass calculation result of Solomon. Temperature 420K. molecule=10. First 10 timestep.

cmmole%>%filter(mol==10)%>%head(10)
##    mol       xu       yu       zu
## 1   10 21.36296 24.12477 22.71847
## 2   10 21.36229 24.12391 22.72218
## 3   10 21.36156 24.12313 22.72574
## 4   10 21.36076 24.12234 22.72921
## 5   10 21.35986 24.12148 22.73262
## 6   10 21.35892 24.12059 22.73591
## 7   10 21.35790 24.11974 22.47112
## 8   10 21.35685 24.11895 22.47420
## 9   10 21.35570 24.11825 22.47729
## 10  10 21.35444 24.11769 22.48041

The center of mass calculation result of me. Temperature 420K. molecule=10. First 10 timestep.

foreach(i=1:timestep,.combine = rbind,.packages = c("magrittr","dplyr"))%do%{atom.420.1[(1+atomnum*(i-1)):(atomnum*i),]%>%filter(mol==10)%>%
    summarise(mol=10,xu=sum(xu*mass)/totmass,yu=sum(yu*mass)/totmass,zu=sum(zu*mass)/totmass)}
##    mol       xu       yu       zu
## 1   10 21.36299 24.12476 24.46099
## 2   10 21.36232 24.12390 24.46470
## 3   10 21.36158 24.12313 24.46827
## 4   10 21.36078 24.12233 24.47173
## 5   10 21.35989 24.12147 24.47514
## 6   10 21.35893 24.12058 24.47844
## 7   10 21.35792 24.11973 24.48158
## 8   10 21.35687 24.11894 24.48466
## 9   10 21.35572 24.11825 24.48775
## 10  10 21.35446 24.11768 24.49088

The corrected center of mass calculation (deduct the change in center of mass of system).Temperature 420K. molecule=10. First 10 timestep.

CM_cm(molecm = cm.mol.420,syscm=cm.system.420,mole=10)
##          xu       yu       zu mol
## 1  21.36299 24.12476 24.46099  10
## 2  21.36231 24.12390 24.46470  10
## 3  21.36158 24.12315 24.46827  10
## 4  21.36076 24.12234 24.47172  10
## 5  21.35991 24.12145 24.47515  10
## 6  21.35892 24.12058 24.47844  10
## 7  21.35794 24.11972 24.48158  10
## 8  21.35684 24.11894 24.48466  10
## 9  21.35575 24.11825 24.48774  10
## 10 21.35447 24.11769 24.49087  10