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