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Commits on Jan 23, 2020

• add authorship

  sstrong99

  authored
  20f03ce

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Commits on Dec 6, 2019

• Update Makefile

  Show description for 2cc4fd5
  sstrong99

  authored
  2cc4fd5

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Commits on Dec 5, 2019

• removed duplicated functions

  

  Steven Strong

  committed
  029ef5a

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Commits on Feb 12, 2019

• changed HOH to SOL

  

  Steven Strong

  committed
  73f411b

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Commits on Feb 11, 2019

• allow input trajectory file from command line

  

  Steven Strong

  committed
  c05c12f

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Commits on Jan 24, 2019

• added test for remaining input keywords

  

  Steven Strong

  committed
  5186175

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• updated extra cutoff for N atoms

  

  Steven Strong

  committed
  84b2255

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• added error checking in input, and README, and example script

  

  Steven Strong

  committed
  6ca73a3

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Commits on Jan 23, 2019

• all results match within floating point error

  

  Steven Strong

  committed
  d456441

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• couplings agree with jansen within 1e-2 cm-1, but not within floating point error

  

  Steven Strong

  committed
  c6388f9

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• compute couplings too, code works but does not match jansens

  

  Steven Strong

  committed
  2043f9d

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• renamed files in preparation for adding couplings

  

  Steven Strong

  committed
  faaf0ff

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Commits on Jan 22, 2019

• change exe name b/c no different versions now

  

  Steven Strong

  committed
  e25ed9f

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• removed debugging code

  

  Steven Strong

  committed
  cfac894

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• added cutoff skin was not big enough

  

  Steven Strong

  committed
  c0de37a

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• added flexibility in how differences with results from other programs are computed

  

  Steven Strong

  committed
  a5e8f06

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• cutoff is applied C and N separately, and full amide bond CONHCa is removed from neighbors, even what extends into 2nd-nn amino acids

  

  Steven Strong

  committed
  864234f

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Commits on Jan 21, 2019

• two cutoff schemes now give the same neighbor list within expected differences

  

  Steven Strong

  committed
  3b6f403

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Commits on Jan 18, 2019

• cleaned up dihedral calc a bit

  

  Steven Strong

  committed
  eaf7755

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• small typo

  

  Steven Strong

  committed
  4492cb1

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• PBCs were ignored in center of geometry calculation

  

  Steven Strong

  committed
  64f5387

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• fixed error in accumulating resnums

  

  Steven Strong

  committed
  bc62415

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• print file for debugging

  

  Steven Strong

  committed
  fb8398c

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Commits on Jan 17, 2019

• fixing bugs with cog cutoff

  

  Steven Strong

  committed
  4d592be

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• cutoff in terms of charge groups

  

  Steven Strong

  committed
  916d111

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• read charge groups from itp and consolidate in charges.cpp

  

  Steven Strong

  committed
  4a48e36

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Commits on Jan 8, 2019

• fixed bug in tmpcog

  

  Steven Strong

  committed
  0d6073e

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• change executable name

  

  Steven Strong

  committed
  7da6316

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• fixed error, oxygen not included in backbone

  

  Steven Strong

  committed
  b8b2964

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• small changes

  

  Steven Strong

  committed
  97f879b

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• exclude backbone of NN, but include side chain

  

  Steven Strong

  committed
  040f9c8

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• now read specific residue charges from itp

  

  Steven Strong

  committed
  534eaf2

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• remove extra res vectors

  

  Steven Strong

  committed
  af33f63

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• treat cutoff by centers of geometry

  

  Steven Strong

  committed
  c172132

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Commits on Jan 7, 2019

• replace resnum with resnumAll

  

  Steven Strong

  committed
  3576cdb

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