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Commits on Jul 15, 2014

• Create generic_submit.sh

  jrhaberstroh

  committedJul 15, 2014
  f077c25

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• Create generic_0em_2cg

  jrhaberstroh

  committedJul 15, 2014
  3d306a2

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• Rename generic_0em.mdp to generic_0em_1steep.mdp

  jrhaberstroh

  committedJul 15, 2014
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Commits on Jul 12, 2014

• Create generic_2npt.mdp

  jrhaberstroh

  committedJul 12, 2014
  738f912

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• Rename generic_em.mdp to generic_0em.mdp

  jrhaberstroh

  committedJul 12, 2014
  69ccd09

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• Create generic_1nvt.mdp

  jrhaberstroh

  committedJul 12, 2014
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• Update generic_md.mdp

  jrhaberstroh

  committedJul 12, 2014
  4bfe460

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• Create generic_md.mdp

  jrhaberstroh

  committedJul 12, 2014
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• Create generic_em.mdp

  jrhaberstroh

  committedJul 12, 2014
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Commits on Jul 9, 2013

• Updated plotting and added a multiplot function that takes detailed output from pklplots

  jrhaberstroh

  committedJul 9, 2013
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Commits on Jun 29, 2013

• Added solvation script

  jrhaberstroh

  committedJun 29, 2013
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Commits on Jun 25, 2013

• Updated analysis tools, refactored out plotting from analysis

  jrhaberstroh

  committedJun 25, 2013
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Commits on Jun 1, 2013

• automate/water_sim.sh: NPT and NVT working, but doing bad things. Pressure coupling in x-y causes z to enlarge, no bueno.

  jrhaberstroh

  committedJun 1, 2013
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Commits on May 30, 2013

• water_sim.sh nvt functioning, trajectories not invesitgated to check that particles are being pushed behind the wall

  jrhaberstroh

  committedMay 30, 2013
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• Water sim not working, doesn't believe that wall-atomtype is optional...

  jrhaberstroh

  committedMay 30, 2013
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Commits on May 29, 2013

• Updated water_sim output files

  jrhaberstroh

  committedMay 29, 2013
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• Began automate/water_sim.sh to generate a box of water, equilibrate it, and then run MD on it.

  jrhaberstroh

  committedMay 29, 2013
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• Added waterslab md.mdp

  jrhaberstroh

  committedMay 29, 2013
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Commits on May 28, 2013

• Rudimentary AvTrajHist.py working

  jrhaberstroh

  committedMay 28, 2013
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• Merge branch 'catamount'

  jrhaberstroh

  committedMay 28, 2013
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• Made updates without pulling first, novice mistake.

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  jrhaberstroh

  committedMay 28, 2013
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• More updates made to the histogrammer to allow interactive input, but still not tested (should use workstation to test)

  jrhaberstroh

  committedMay 28, 2013
  b45ec84

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• Wrote histogrammer, not yet tested

  jrhaberstroh

  committedMay 28, 2013
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Commits on May 24, 2013

• Merge branches 'hopper' and 'master'

  jrhaberstroh

  committedMay 24, 2013
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• Added Excited-state equilibration files for bchl

  jrhaberstroh

  committedMay 24, 2013
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• Merge remote-tracking branch 'origin/catamount' into hopper

  jrhaberstroh

  committedMay 24, 2013
  21dc97b

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• Updated cluster_traj_all.sh for minor fixes.

  jrhaberstroh

  committedMay 24, 2013
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Commits on May 23, 2013

• Updated cluster_traj_all.sh -- fixed mdrun -deffnm .tpr into -deffnm

  jrhaberstroh

  committedMay 23, 2013
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• Revised errors found upon running, did not error check for submitting

  jrhaberstroh

  committedMay 23, 2013
  aae6425

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• Updated cluster_traj_all.sh with warning flag

  jrhaberstroh

  committedMay 23, 2013
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Commits on May 22, 2013

• visually debugged cluster_traj_all.sh, time to debug via actual job submits

  jrhaberstroh

  committedMay 22, 2013
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• In the midst of updating cluster_traj_all.sh, it has visible bugs.

  jrhaberstroh

  committedMay 22, 2013
  895d8a5

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• Merge remote-tracking branch 'origin/catamount'

  jrhaberstroh

  committedMay 22, 2013
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Commits on May 20, 2013

• Updated cluster_equilibrate.sh

  jrhaberstroh

  committedMay 20, 2013
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• oops, missed one

  jrhaberstroh

  committedMay 20, 2013
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