1phi: TORSION ATOMS=5,7,9,15 2psi: TORSION ATOMS=7,9,15,17 3rp: RESTRAINT ARG=phi KAPPA=50.0 ... 4# NOTICE: this input has been artificially modified just to make the test run on travis-ci 5# frames come from a trajectory inconsistent with these restraints 6# see https://github.com/plumed/plumed2/issues/394 7 AT=@replicas:{ 8 -3.00000000000000000000 9 -2.22580645161290322584 10 -1.45161290322580645168 11 -.67741935483870967752 12 .09677419354838709664 13 .87096774193548387080 14 1.64516129032258064496 15 2.41935483870967741912 16 } 17... 18 19PRINT ARG=phi,psi FILE=colvar 20#PRINT ARG=rp0.bias,rp1.bias,rp2.bias,rp3.bias,rp4.bias,rp5.bias,rp6.bias,rp7.bias,rp8.bias,rp9.bias,rp10.bias,rp11.bias,rp12.bias,rp13.bias,rp14.bias,rp15.bias,rp16.bias,rp17.bias,rp18.bias,rp19.bias,rp20.bias,rp21.bias,rp22.bias,rp23.bias,rp24.bias,rp25.bias,rp26.bias,rp27.bias,rp28.bias,rp29.bias,rp30.bias,rp31.bias FILE=bias 21 22WHAM_WEIGHTS BIAS=rp.bias TEMP=300 FILE=wham-weights FMT=%8.4f 23 24hh: WHAM_HISTOGRAM ARG=phi BIAS=rp.bias TEMP=300 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50 25 26fes: CONVERT_TO_FES GRID=hh TEMP=300 27DUMPGRID GRID=fes FILE=fes.dat FMT=%8.4f 28 29