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