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_AVERAGED_SGD ...
20  BIAS=ves1
21  STRIDE=1000
22  LABEL=o1
23  STEPSIZE=1.0
24  COEFFS_FILE=coeffs.data
25  COEFFS_OUTPUT=1
26  COEFFS_FMT=%12.6f
27  GRADIENT_FILE=gradient.data
28  GRADIENT_OUTPUT=1
29  GRADIENT_FMT=%12.6f
30  HESSIAN_FILE=hessian.data
31  HESSIAN_OUTPUT=1
32  HESSIAN_FMT=%12.6f
33  FES_OUTPUT=10
34  BIAS_OUTPUT=10
35  TARGETDIST_AVERAGES_FMT=%12.6f
36... OPT_AVERAGED_SGD
37
38PRINT ...
39  STRIDE=500
40  ARG=phi,ves1.bias
41  FILE=colvar.data FMT=%6.3f
42... PRINT
43
44ENDPLUMED
45
46