Commits · 6fe0428077df9d36e0758762c23f961568f010f8 · Martin Kurečka / Plumed AlphaFold

Dec 19, 2015
- Made clustering, dumpmulticolvar and multicolvardens work with CLUSTERPROPERTIES · 6fe04280
  Gareth Tribello authored 9 years ago
  
  6fe04280
- Some improvements to the manual for multicolvar · 0be74401
  Gareth Tribello authored 9 years ago
  
  [makedoc]
  0be74401
Dec 15, 2015
- new function STATS · 6c7d61bd
  Carlo Camilloni authored 9 years ago
  
  it calculates the sum of the square dev, the correlation, the slope and the intercept of a linear fit of a set of arguments with respect to a set of parameters
  6c7d61bd
- PRE: doc · d199f294
  Carlo Camilloni authored 9 years ago
  
  d199f294
- Value: changed two more assigns with fill · 606319bc
  Carlo Camilloni authored 9 years ago
  
  606319bc
Dec 14, 2015
- Parallelised construction of density in WCSURFACE · 2d4ec1b3
  Gareth Tribello authored 9 years ago
  
  2d4ec1b3
- Merge branch 'jandom-native-q' · 9dc078e5
  Giovanni Bussi authored 9 years ago
  
  9dc078e5
- Merge branch 'native-q' of https://github.com/jandom/plumed2 into jandom-native-q · 74084e3a
  Giovanni Bussi authored 9 years ago
  
  74084e3a
Dec 13, 2015
- removed unused variable · d7b3c41e
  Carlo Camilloni authored 9 years ago
  
  d7b3c41e
Dec 12, 2015
- PRE: fix in component docs · a445358f
  Carlo Camilloni authored 9 years ago
  
  a445358f
Dec 11, 2015
- Adding documentation for ShiftFuntion Q (native contacts) · 3b476fd0
  Jan Domanski authored 9 years ago
  
  3b476fd0
- Regression tests pass · 95bd301e
  Jan Domanski authored 9 years ago
  
  95bd301e
- Refactor the native-Q code, update regression test · 668c8191
  Jan Domanski authored 9 years ago
  
  668c8191
- Adding regression tests · e061b167
  Jan Domanski authored 9 years ago
  
  e061b167
- New "switch function" to support native contact biasing · 6e6405a1
  Jan Domanski authored 9 years ago
  
  6e6405a1
- Merge branch 'master' of https://github.com/plumed/plumed2 · 62dd7630
  Gareth Tribello authored 9 years ago
  
  62dd7630
- Added small check to test developers are not using underscore incorrectly in component names · 3d1b3044
  Gareth Tribello authored 9 years ago
  
  3d1b3044
- PRE: fix for master branch · 2462d641
  Carlo Camilloni authored 9 years ago
  
  2462d641
Dec 10, 2015
- PRE: regtest · 4bdb51e3
  Carlo Camilloni authored 9 years ago
  
  4bdb51e3
- PRE: fixed derivatives · cf07822b
  Carlo Camilloni authored 9 years ago
  
  cf07822b
- Merge branch 'master' of github.com:plumed/plumed2 · 9b626621
  Gareth Tribello authored 9 years ago
  
  9b626621
- Oops should not have deleted this in last commit · f5523295
  Gareth Tribello authored 9 years ago
  
  f5523295
- Merge branch 'master' of github.com:plumed/plumed2 · 24f3909a
  Carlo Camilloni authored 9 years ago
  
  24f3909a
- PRE cv · dbd62a4e
  Carlo Camilloni authored 9 years ago
  
  to calculate paramagnetic resonance enhancement intensity ratios
  dbd62a4e
- Removed option that is no longer used · c740f819
  Gareth Tribello authored 9 years ago
  
  c740f819
Dec 09, 2015
- Fix based on previous commit · a9b241b6
  Gareth Tribello authored 9 years ago
  
  a9b241b6
- Made adjacency matrix base lowmem by default in order to avoid using large amounts of memory · b8f22d19
  Gareth Tribello authored 9 years ago
  
  b8f22d19
Dec 08, 2015
- Merge branch 'v2.2' · 27b0884d
  Carlo Camilloni authored 9 years ago
  
  27b0884d
- configure: fix a bug in configuring almost without bz2 · 57db4cb4
  Carlo Camilloni authored 9 years ago
  
  57db4cb4
Dec 07, 2015
- Merge branch 'master' into new-dfs · 5c2384a4
  Gareth Tribello authored 9 years ago
  
  5c2384a4
- Fixed ClusterDiameter CV · a2f1d795
  Gareth Tribello authored 9 years ago
  
  a2f1d795
Dec 06, 2015
- Added method to calculate Willard-Chandler dividing surface · 78cc0bd4
  Gareth Tribello authored 9 years ago
  
  Also made it so that you can change the origin in DumpMultiColvar and also fixed a bug in MultiColvarDensity
  78cc0bd4
- Fix for problem with rt-link on travis · c3d4a2e2
  Gareth Tribello authored 9 years ago
  
  c3d4a2e2
- Changed documentation to explain new features · 0c874185
  Gareth Tribello authored 9 years ago
  
  [makedoc]
  0c874185
- Fixed cluster diameter business and added test · d1d97b78
  Gareth Tribello authored 9 years ago
  
  d1d97b78
- Fixed cluster distribution cvs and added regtest · 59c61061
  Gareth Tribello authored 9 years ago
  
  59c61061
- Fixed small change in regtest · 46cf13d2
  Gareth Tribello authored 9 years ago
  
  46cf13d2
- Added method to get size of cluster and distribution of sizes · 465705a3
  Gareth Tribello authored 9 years ago
  
  465705a3
- Fixed clustering with surface atoms · d49bfad8
  Gareth Tribello authored 9 years ago
  
  d49bfad8
- Made it so that we can use different clustering methods · abd7e9fc
  Gareth Tribello authored 9 years ago
  
  abd7e9fc