GaMD {

If (accelMDGRestart == 1) then

Read parameters from restart file

Jump to the state written in the restart file

End if

For i = 1, …, cMDSteps // run short initial conventional molecular dynamics

if (i == cMDPrepSteps) reset Vmax, Vmin, Vavg, sigmaV

Update_Stat(n,V,Vmax,Vmin,Vavg,M2,sigmaV)

if (i % restartfreq) Save restart file

End

Calc_E_k(iE,sigma0,Vmax,Vmin,Vavg,sigmaV)

For i = 1, …, EquilSteps // Equilibrate the system after adding boost potential

If (E > V) then

deltaV = 0.5*k*(E-V)**2

V = V + deltaV

EndIf

Update_Stat(n,V,Vmax,Vmin,Vavg,M2,sigmaV)

if (i >= EquilPrepSteps)

Calc_E_k(iE,sigma0,Vmax,Vmin,Vavg,sigmaV)

if (i % restartfreq) Save restart file

End

For i = 1, …, ProdSteps // run production simulation

If (E > V) then

deltaV = 0.5*k*(E-V)**2

V = V + deltaV

EndIf

if (i % restartfreq) Save restart file

End

}

Subroutine Update_Stat(n,V,Vmax,Vmin,Vavg,M2,sigmaV) {

if (V > Vmax) Vmax = V

if (V < Vmin) Vmin = V

Vdiff = V – Vavg

Vavg = Vavg + Vdiff / n

M2 = M2 + Vdiff * (V – Vavg)

sigmaV = sqrt(M2 / n)

n = n + 1

}

Subroutine Calc_E_k(iE,sigma0,Vmax,Vmin,Vavg,sigmaV) {

if iE = 1 :

E = Vmax

k0′ = (sigma0/sigmaV) * (Vmax-Vmin)/(Vmax-Vavg)

k0 = min(1.0, k0′)

else if iE = 2 :

k0” = (1-sigma0/sigmaV) * (Vmax-Vmin)/(Vavg-Vmin)

if 0 < k0” <= 1 :

k0 = k0”

E = Vmin + (Vmax-Vmin)/k0

else

E = Vmax

k0′ = (sigma0/sigmaV) * (Vmax-Vmin)/(Vmax-Vavg)

k0 = min(1.0, k0′)

end

end

k = k0/(Vmax-Vmin)

}