1# vim:ft=plumed
2
3phi:   TORSION ATOMS=5,7,9,15     NOPBC
4
5bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
6
7VES_LINEAR_EXPANSION ...
8 ARG=phi
9 BASIS_FUNCTIONS=bf1
10 LABEL=ves1
11 TEMP=300.0
12 GRID_BINS=100
13... VES_LINEAR_EXPANSION
14
15# NOTE: These parameters do not reflect parameters used in real simulations!
16#       This is only for testing!
17#
18
19OPT_DUMMY ...
20  BIAS=ves1
21  STRIDE=1000
22  LABEL=o1
23  COEFFS_FILE=coeffs.data
24  COEFFS_OUTPUT=1
25  COEFFS_FMT=%12.6f
26  FES_OUTPUT=10
27  BIAS_OUTPUT=10
28  MONITOR_HESSIAN
29  GRADIENT_FILE=gradient.data
30  GRADIENT_OUTPUT=1
31  GRADIENT_FMT=%12.6f
32  HESSIAN_FILE=hessian.data
33  HESSIAN_OUTPUT=1
34  HESSIAN_FMT=%12.6f
35  TARGETDIST_AVERAGES_FMT=%12.6f
36  MONITOR_INSTANTANEOUS_GRADIENT
37... OPT_DUMMY
38
39PRINT ...
40  STRIDE=500
41  ARG=phi,ves1.bias,o1.*
42  FILE=colvar.data FMT=%6.3f
43... PRINT
44
45ENDPLUMED
46
47