Table I.

The guiding forces used in self-guiding molecular dynamics and self-guided Langevin dynamics in a variety of derivative forms

Name	Parameters	Guiding force1
SGMD (Wu & Wang 1998; 1999) 2	λf, tL	${\mathbf{g}}_i(t)={\lambda }_i^{\mathrm{f}}({\mathbf{f̃}}_i^{(\mathrm{n}\mathrm{b})}(t)+{\mathbf{g}}_i(t-\delta t)-{\xi }^{\mathrm{p}}{\mathbf{p}}_i(t))$
SGMDf	λf, tL	${\mathbf{g}}_i(t)={\lambda }_i^{\mathrm{f}}({\mathbf{f̃}}_i(t)-{\xi }^{\mathrm{p}}{\mathbf{p}}_i(t))$
SGMDp3	${\lambda }_i^{\mathrm{p}}$, tL	${\mathbf{g}}_i(t)={\lambda }_i^{\mathrm{p}}{\gamma }^0({\mathbf{p̃}}_i(t)-{\xi }^{\mathrm{p}}{\mathbf{p}}_i(t))$
SGMDfp4	${\lambda }_i^{\mathrm{p}}$, tL	${\mathbf{g}}_i(t)={\lambda }^{\mathrm{f}}{\mathbf{f̃}}_i(t)-{\xi }^{\mathrm{f}}{\mathbf{f}}_i(t)+{\lambda }_i^{\mathrm{p}}{\gamma }^0(({\mathbf{p̃}}_i(t)-{\xi }^{\mathrm{p}}{\mathbf{p}}_i(t))$
SGLD or SGLDp (Wu & Brooks 2003) (Wu & Brooks 2011b)	${\lambda }_i^{\mathrm{p}}$, tL, γi	${\mathbf{g}}_i(t)={\lambda }_i^{\mathrm{p}}{\gamma }_i(({\mathbf{p̃}}_i(t)-{\xi }^{\mathrm{p}}{\mathbf{p}}_i(t))$
SGLDf	λf, tL, γi	${\mathbf{g}}_i(t)={\lambda }_i^{\mathrm{f}}({\mathbf{f̃}}_i(t)-{\xi }^{\mathrm{p}}{\gamma }_i{\mathbf{p}}_i(t))$
SGLDfp (Wu & Brooks 2011a)	${\lambda }_i^{\mathrm{p}}$, tL, γi	${\mathbf{g}}_i(t)={\lambda }^{\mathrm{f}}{\mathbf{f̃}}_i(t)-{\xi }^{\mathrm{f}}{\mathbf{f}}_i(t)+{\lambda }_i^{\mathrm{p}}{\gamma }_i(({\mathbf{p̃}}_i(t)-{\xi }^{\mathrm{p}}{\mathbf{p}}_i(t))$

¹the parameter, ξ^p, is an energy conservation factor to cancel the energy input from the guiding force and can be calculated by: $\sum _i{\mathbf{g}}_i(t)·{\mathbf{ṙ}}_i(t)=0$. γ⁰ = 1/ps is a force converting factor.

²In SGMD, only nonbonded forces, ${\mathbf{f}}_i^{(\mathrm{n}\mathrm{b})}$, are used to calculated the guiding force.

³SGMDp is SGLD with γ_i = 0.

⁴SGMDfp is SGLDfp with γ_i = 0.