1&FORCE_EVAL
2  METHOD Quickstep
3  &DFT
4    &QS
5      METHOD PM3
6      &SE
7      &END SE
8    &END QS
9    &SCF
10      MAX_SCF 50
11      EPS_SCF 1.0E-5
12      &OT ON
13        MINIMIZER DIIS
14        PRECONDITIONER NONE
15      &END OT
16    &END SCF
17  &END DFT
18  &SUBSYS
19    &CELL
20      ABC 15.0 15.0 15.0
21      PERIODIC NONE
22    &END CELL
23    &COORD
24C 	0.0000 	-1.4676 0.2307
25C 	-1.2710 0.7338 	0.2307
26C 	1.2710 	0.7338 	0.2307
27C 	0.0000 	1.4676 	-0.2307
28C 	-1.2710 -0.7338 -0.2307
29C 	1.2710 	-0.7338 -0.2307
30H 	0.0000 	-1.5309 1.3377
31H 	-1.3258 0.7654 	1.3377
32H 	1.3258 	0.7654 	1.3377
33H 	0.0000 	1.5309 	-1.3377
34H 	-1.3258 -0.7654 -1.3377
35H 	1.3258 	-0.7654 -1.3377
36H 	0.0000 	-2.5085 -0.1424
37H 	-2.1724 1.2543 	-0.1424
38H 	2.1724 	1.2543 	-0.1424
39H 	0.0000 	2.5085 	0.1424
40H 	-2.1724 -1.2543 0.1424
41H 	2.1724 	-1.2543 0.1424
42    &END COORD
43
44    &COLVAR
45      &COMBINE_COLVAR
46        &COLVAR
47          &RING_PUCKERING
48              ATOMS 1 2 3 4 5 6
49              COORDINATE      2
50          &END RING_PUCKERING
51        &END COLVAR
52        &COLVAR
53          &RING_PUCKERING
54              ATOMS 1 2 3 4 5 6
55              COORDINATE     -2
56          &END RING_PUCKERING
57        &END COLVAR
58        FUNCTION CV1*SIN(CV2)
59        VARIABLES CV1 CV2
60        ERROR_LIMIT 1.0E-9
61      &END
62    &END
63
64    &COLVAR
65      &COMBINE_COLVAR
66        &COLVAR
67          &RING_PUCKERING
68              ATOMS 1 2 3 4 5 6
69              COORDINATE      2
70          &END RING_PUCKERING
71        &END COLVAR
72        &COLVAR
73          &RING_PUCKERING
74              ATOMS 1 2 3 4 5 6
75              COORDINATE     -2
76          &END RING_PUCKERING
77        &END COLVAR
78        FUNCTION CV1*COS(CV2)
79        VARIABLES CV1 CV2
80        ERROR_LIMIT 1.0E-9
81      &END
82    &END
83
84    &COLVAR
85      &RING_PUCKERING
86          ATOMS 1 2 3 4 5 6
87          COORDINATE      0
88      &END RING_PUCKERING
89    &END COLVAR
90
91
92  &END SUBSYS
93&END FORCE_EVAL
94&MOTION
95   &MD
96      ENSEMBLE NVE
97      STEPS 10
98      TIMESTEP 0.3
99      TEMPERATURE 300
100      &PRINT
101         &ENERGY
102         &END ENERGY
103      &END PRINT
104   &END MD
105  &FREE_ENERGY
106    &METADYN
107      DO_HILLS T
108      NT_HILLS 1
109      WW 5.0e-3
110      &METAVAR
111        SCALE 0.1
112        COLVAR  1
113      &END METAVAR
114      &METAVAR
115        SCALE 0.1
116        COLVAR  2
117      &END METAVAR
118      &METAVAR
119        SCALE 0.1
120        COLVAR  3
121      &END METAVAR
122      &PRINT
123       &COLVAR
124        &EACH
125          METADYNAMICS 1
126        &END
127        COMMON_ITERATION_LEVELS 10
128       &END COLVAR
129       &HILLS
130        &EACH
131          METADYNAMICS 1
132        &END
133        COMMON_ITERATION_LEVELS 10
134       &END HILLS
135      &END
136    &END METADYN
137  &END FREE_ENERGY
138&END MOTION
139&GLOBAL
140  PROJECT colvar
141   PRINT_LEVEL LOW
142   PROGRAM CP2K
143   RUN_TYPE md
144   ECHO_INPUT
145&END GLOBAL
146