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Commits on Sep 16, 2015

• update and fix solvcomplex

  

  Morgan Lawrenz

  committed
  cde1d41

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Commits on Jun 24, 2015

• add warning bout cys

  

  Morgan Lawrenz

  committed
  820cc0a

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Commits on Apr 8, 2015

• changed TIP3PBOX to 12

  

  Morgan Lawrenz

  committed
  66b8bb0

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Commits on Mar 27, 2015

• do not clean input files

  

  Morgan Lawrenz

  committed
  cbe1bdd

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Commits on Mar 26, 2015

• added statistics.py

  

  Morgan Lawrenz

  committed
  6f2abe3

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Commits on Mar 23, 2015

• fixed issues with restraints, radius or string

  

  Morgan Lawrenz

  committed
  b05fafe

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Commits on Mar 9, 2015

• finished restrain change

  

  Morgan Lawrenz

  committed
  a016d79

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Commits on Feb 16, 2015

• adding user passed restraints, also fixed heat skip 25 bug

  

  Morgan Lawrenz

  committed
  af86e5d

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• exclude ions from restraints

  

  Morgan Lawrenz

  committed
  9dcdb1f

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Commits on Feb 4, 2015

• addions

  

  Morgan Lawrenz

  committed
  afec15d

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Commits on Feb 2, 2015

• fixed step divide by 1000

  

  Morgan Lawrenz

  committed
  f5a6df4

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Commits on Jan 30, 2015

• skipping MD heating in MMGB

  

  Morgan Lawrenz

  committed
  1c67318

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• reduced restraint=100 to 10

  

  Morgan Lawrenz

  committed
  eb8bad4

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• fixing heat issue still, thought bout min separately but no

  

  Morgan Lawrenz

  committed
  6acfd15

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Commits on Jan 29, 2015

• fix flex ntb option implicit, explicit

  

  Morgan Lawrenz

  committed
  12b4a99

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• set explicit heating

  

  Morgan Lawrenz

  committed
  7bcf783

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Commits on Jan 21, 2015

• checking both mpirun paths in Run

  

  Morgan Lawrenz

  committed
  68e750c

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• changed mpirun from /home to /common

  

  Morgan Lawrenz

  committed
  fcc2273

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Commits on Jan 14, 2015

• added environ checks, updated README

  

  Morgan Lawrenz

  committed
  6de7471

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Commits on Jan 13, 2015

• move Ana to sandbox

  

  Morgan Lawrenz

  committed
  e5eb67f

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• added check for environement

  

  Morgan Lawrenz

  committed
  ff293ec

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• amending Analyze-WLS in sandbox

  

  Morgan Lawrenz

  committed
  e7ab170

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Commits on Jan 12, 2015

• added to description

  

  Morgan Lawrenz

  committed
  3e3fedc

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• added md seed and description in RunMMGBSA.pyu

  

  Morgan Lawrenz

  committed
  6ae6c3e

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• fixed print format

  

  Morgan Lawrenz

  committed
  f6d48c6

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Commits on Jan 10, 2015

• going to run all tests

  

  Morgan Lawrenz

  committed
  5bcd6f0

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• cleaning and organized _init_

  

  Morgan Lawrenz

  committed
  e2f5b99

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• works for all debug, going to spruce another round

  

  Morgan Lawrenz

  committed
  7dbefad

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Commits on Jan 8, 2015

• added clean module, debug option for keeping, and ptraj_rst_to_pdb

  

  Morgan Lawrenz

  committed
  ff0d134

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Commits on Jan 7, 2015

• adding README

  

  Morgan Lawrenz

  committed
  f06f747

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• changes name of sorted_results

  

  Morgan Lawrenz

  committed
  d605a5f

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• debug worked

  

  Morgan Lawrenz

  committed
  921e1ba

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Commits on Jan 6, 2015

• bug checked for min and MD

  

  Morgan Lawrenz

  committed
  9d8c3a2

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• added MPI MMGBSA

  

  Morgan Lawrenz

  committed
  02ca992

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• worked for basic defaults

  

  Morgan Lawrenz

  committed
  f82bb52

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