Commits · 1c9138208d45d6a6c0c92db5d660b06b2c306fea · docking / ocladock

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May 11, 2018
- added smoothing in grad-intraE · 1c913820
  lvs authored May 11, 2018
  
  1c913820
May 10, 2018
- fixed #12 and #14 · 434f58a2
  lvs authored May 10, 2018
  
  434f58a2
- cleaned smoothing in intraE with Soliswets · 4dc7c4d2
  lvs authored May 10, 2018
  
  4dc7c4d2
- added smoothing in intraE with SolisWets · 187afb5c
  lvs authored May 10, 2018
  
  187afb5c
Apr 25, 2018
- added commandline option to choose localsearchmethod · 389c51af
  Leonardo Solis authored Apr 25, 2018
  
  View commits for tag sd-tsri sd-tsri
  
  389c51af
- corrected optimized step · 588ac909
  Leonardo Solis authored Apr 25, 2018
  
  588ac909
- first optimized step · 9fad58a3
  Leonardo Solis authored Apr 25, 2018
  
  9fad58a3
Apr 24, 2018
- finalized version that exclude out-of-bound genomes in kergrad · 43feab9e
  Leonardo Solis authored Apr 24, 2018
  
  43feab9e
- removed aux_grad file of device · 2a05277c
  Leonardo Solis authored Apr 24, 2018
  
  2a05277c
- minor corrections · b667924b
  Leonardo Solis authored Apr 24, 2018
  
  b667924b
Apr 23, 2018
- updated .gitignore · b0bfd045
  Leonardo Solis authored Apr 23, 2018
  
  b0bfd045
- corrected init torsion pop · cc88200e
  Leonardo Solis authored Apr 23, 2018
  
  cc88200e
- intra contrib print · 982883cb
  Leonardo Solis authored Apr 23, 2018
  
  982883cb
- dynamic step adaption · e6dc04f8
  Leonardo Solis authored Apr 23, 2018
  
  e6dc04f8
Apr 21, 2018
- gradient kernel ready to debug · 6a2748bf
  Leonardo Solis authored Apr 21, 2018
  
  6a2748bf
Apr 19, 2018
- hardcoded different alphas for gene-type · 43aa19f1
  Leonardo Solis authored Apr 19, 2018
  
  43aa19f1
- full grad pass 7cpa-15tors · d6f2d704
  Leonardo Solis authored Apr 19, 2018
  
  d6f2d704
Apr 18, 2018
- passed grad test for 3tmn, only one torsion · d4868db4
  Leonardo Solis authored Apr 18, 2018
  
  d4868db4
- corrected grid forces for ligand with rotbond · 1354f05c
  Leonardo Solis authored Apr 18, 2018
  
  1354f05c
Apr 16, 2018
- corrected grad for transla+rot-shoemake · 1948124e
  Leonardo Solis authored Apr 16, 2018
  
  1948124e
Apr 14, 2018
- temp config for testing grads using spec genomes · 40c6fd63
  Leonardo Solis authored Apr 14, 2018
  
  40c6fd63
Apr 12, 2018
- cleaned energy calc · 732b15b6
  Leonardo Solis authored Apr 12, 2018
  
  732b15b6
- reordered in gradient_minimizer · d65a225d
  Leonardo Solis authored Apr 12, 2018
  
  d65a225d
- improved readability of gradient-norm calc · 6b052b35
  Leonardo Solis authored Apr 12, 2018
  
  6b052b35
- cleaned calc_gpu_gradient · 478124ff
  Leonardo Solis authored Apr 12, 2018
  
  478124ff
- added mult constants · c14cba0d
  Leonardo Solis authored Apr 12, 2018
  
  c14cba0d
Apr 11, 2018
- added intramolecular gradients · d83d530e
  Leonardo Solis authored Apr 11, 2018
  
  d83d530e
- corrections + code-restructure in grad · f79a7104
  Leonardo Solis authored Apr 11, 2018
  
  f79a7104
Apr 10, 2018
- cleaned up and minor corrections · d266192b
  Leonardo Solis authored Apr 10, 2018
  
  d266192b
Apr 07, 2018
- first-version all gradiant integrated - apparently working correctly · cd23a9ad
  Leonardo Solis authored Apr 7, 2018
  
  cd23a9ad
- added kernel_gradients in the ocl string · a9ca2fd8
  Leonardo Solis authored Apr 7, 2018
  
  a9ca2fd8
- update kernel_gradient · 071eec04
  Leonardo Solis authored Apr 7, 2018
  
  071eec04
Apr 06, 2018
- added gradient of torsion genes · 94f118a7
  Leonardo Solis authored Apr 6, 2018
  
  94f118a7
- corrected mutation and LS of genes Shoemake u2&u3 · b3861730
  Leonardo Solis authored Apr 6, 2018
  
  b3861730
- redefined Shoemake genes limits all [0,1] · 21ab85f0
  Leonardo Solis authored Apr 6, 2018
  
  21ab85f0
- cleaned energy calculation function · 7f3818e0
  Leonardo Solis authored Apr 6, 2018
  
  7f3818e0
- added minimizer partly + grid gradients · 916cf313
  Leonardo Solis authored Apr 6, 2018
  
  916cf313
Apr 05, 2018
- updated .gitignore · 4a0a47cb
  Leonardo Solis authored Apr 5, 2018
  
  4a0a47cb
- added penalty to gradient if atom out of gridbox · d229f136
  Leonardo Solis authored Apr 5, 2018
  
  d229f136
- added grad-calc for grids (inter) and args · 753aa573
  Leonardo Solis authored Apr 5, 2018
  
  753aa573