. 2011 Mar 31;7(5):1381–1393. doi: 10.1021/ct100666v

Table 1. Parameters Used by the Various Rotation Potentials Defined Above^a.

parameter			k	v̂	u	ω	ε′	Δx	g_n^min
grompp input			k	vec	pivot	rate	eps	slab_dist	min_gauss
unit	variable name	eq	[(kJ)/(mol·nm²)]	[-]	[nm]	[deg/ps]	[nm²]	[nm]	[-]
fixed axis:
isotropic	V^iso	1	X	X	X	X	-	-	-
−pivot-free	V^iso-pf	4	X	X	-	X	-	-	-
parallel motion	V^pm	8	X	X	X	X	-	-	-
−pivot-free	V^pm-pf	12	X	X	-	X	-	-	-
radial motion	V^rm	13	X	X	X	X	-	-	-
−pivot-free	V^rm-pf	18	X	X	-	X	-	-	-
radial motion2	V^rm2	19	X	X	X	X	X	-	-
−pivot-free	V^rm2-pf	24	X	X	-	X	X	-	-
flexible axis:
flexible	V^flex	34	X	X	-	X	-	X	X
−transl. tol.	V^flex-t	39	X	X	-	X	-	X	X
flexible2	V^flex2	40	X	X	-	X	X	X	X
−transl. tol.	V^flex2-t		X	X	-	X	X	X	X

X’s indicate which parameter is actually used.

Table 1. Parameters Used by the Various Rotation Potentials Defined Abovea.