# This file was created Wed Mar 4 13:14:38 2020 # Created by: # :-) GROMACS - gmx wham, 2018.8 (-: # # Executable: /usr/local/gromacs/bin/gmx # Data prefix: /usr/local/gromacs # Working dir: /mnt/zion05/work3/phd/2proj/phase3/SimulationData/set1/RNCInWater/300K/RNCInWater/res_2_60_400bins_boundary # Command line: # gmx wham -it tpr-files.dat -if pullf-files.dat -temp 300 -o profile.xvg -hist hist.xvg -bsprof bs_profile.xvg -bsres bs_res.xvg -nBootstrap 200 -bs-method b-hist -b 2000 -bins 400 -zprof0 3.7 -min 0.2 -max 4 # gmx wham is part of G R O M A C S: # # Getting the Right Output Means no Artefacts in Calculating Stuff # @ title "Average and stddev from bootstrapping" @ xaxis label "\xx\f{} (nm)" @ yaxis label "E (kJ mol\S-1\N)" @TYPE xy @TYPE xydy 2.047500e-01 1.344157e+01 3.729813e+00 2.142500e-01 1.117786e+01 3.441940e+00 2.237500e-01 8.850956e+00 2.974945e+00 2.332500e-01 6.833233e+00 2.553268e+00 2.427500e-01 4.932898e+00 2.037975e+00 2.522500e-01 3.199686e+00 1.576617e+00 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