Extending the Time Scale in Atomically Detailed Simulations - Reviews in Computational Chemistry - page 408

d ¼ h11-h22;
d2 ¼ sum(d.*d);
e ¼ e þ qh*qh/sqrt(d2);
fslow(3:4) ¼ fslow(3:4) þ qh*qh*d/d2^(3/2);
fslow(11:12) ¼ fslow(11:12) qh*qh*d/d2^(3/2);
d ¼ h11-o2;
d2 ¼ sum(d.*d);
e ¼ e þ qh*qo/sqrt(d2);
fslow(3:4) ¼ fslow(3:4) þ qh*qo*d/d2^(3/2);
%o2 is fixed so no corresponding term for fslow
(7:8)
d ¼ h12-h21;
d2 ¼ sum(d.*d);
e ¼ e þ qh*qh/sqrt(d2);
fslow(5:6) ¼ fslow(5:6) þ qh*qh*d/d2^(3/2);
fslow(9:10) ¼ fslow(9:10) qh*qh*d/d2^(3/2);
d ¼ h12-h22;
d2 ¼ sum(d.*d);
e ¼ e þ qh*qh/sqrt(d2);
fslow(5:6) ¼ fslow(5:6) þ qh*qh*d/d2^(3/2);
fslow(11:12) ¼ fslow(11:12) qh*qh*d/d2^(3/2);
d ¼ h12-o2;
d2 ¼ sum(d.*d);
e ¼ e þ qh*qo/sqrt(d2);
fslow(5:6) ¼ fslow(5:6) þ qh*qo*d/d2^(3/2);
%o2 is fixed so no corresponding term for fslow
(7:8)
d ¼ h21-o1;
d2 ¼ sum(d.*d);
e ¼ e þ qh*qo/sqrt(d2);
fslow(9:10) ¼ fslow(9:10) þ qh*qo*d/d2^(3/2);
%o1 is fixed so no corresponding term for fslow
(1:2)
d ¼ h22-o1;
d2 ¼ sum(d.*d);
e ¼ e þ qh*qo/sqrt(d2);
fslow(11:12) ¼ fslow(11:12) þ qh*qo*d/d2^(3/2);
%o1 is fixed so no corresponding term for fslow
(1:2)