1# vim:ft=plumed
2
3RESTART
4
5phi:   TORSION ATOMS=5,7,9,15     NOPBC
6
7bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
8
9VES_LINEAR_EXPANSION ...
10 ARG=phi
11 BASIS_FUNCTIONS=bf1
12 LABEL=ves1
13 TEMP=300.0
14 GRID_BINS=100
15... VES_LINEAR_EXPANSION
16
17# NOTE: These parameters do not reflect parameters used in real simulations!
18#       This is only for testing!
19#
20
21OPT_AVERAGED_SGD ...
22  BIAS=ves1
23  STRIDE=1000
24  LABEL=o1
25  STEPSIZE=1.0
26  COEFFS_FILE=coeffs.data
27  COEFFS_OUTPUT=1
28  COEFFS_FMT=%12.6f
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  FES_OUTPUT=10
36  BIAS_OUTPUT=10
37  TARGETDIST_AVERAGES_FMT=%12.6f
38  START_OPTIMIZATION_AFRESH
39... OPT_AVERAGED_SGD
40
41PRINT ...
42  STRIDE=500
43  ARG=phi,ves1.bias
44  FILE=colvar.data FMT=%6.3f
45... PRINT
46
47ENDPLUMED
48
49