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