Commits · 62402fd732867bb4372f0dda2afb60be22ab5978 · schwede / openstructure · GitLab

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Apr 30, 2015
- some updates on documentation · 62402fd7
  Studer Gabriel authored 10 years ago
  
  62402fd7
- add a link to mol.mm into the overall documentation and generate · bea2bb93
  Studer Gabriel authored 10 years ago
  bea2bb93
Apr 29, 2015
- also document the init parameters · efb579cb
  Studer Gabriel authored 10 years ago
  
  efb579cb
- remove functions that are never used · 548c1073
  Studer Gabriel authored 10 years ago
  
  548c1073
- avoid the buildup of several disulfid bridges with the same sulfur · 75371836
  Studer Gabriel authored 10 years ago
  75371836
Apr 28, 2015
- updated documentation for settings · effe6c9b
  Studer Gabriel authored 10 years ago
  
  effe6c9b
- documentation for mm observers · 5747adeb
  Studer Gabriel authored 10 years ago
  
  5747adeb
- typo · cccc2714
  Studer Gabriel authored 10 years ago
  
  cccc2714
- allow to set platform specific properties e.g. to control the number · 5d1a865b
  Studer Gabriel authored 10 years ago
  5d1a865b
Apr 27, 2015
- Added basic documentation for ost.mol.mm.Simulation object. · a7c19248
  BIOPZ-Johner Niklaus authored 10 years ago
  
  a7c19248
Apr 24, 2015
- some more documentation · 4fc02d4e
  Studer Gabriel authored 10 years ago
  
  4fc02d4e
- it's rather useless to uniquely identify a residue by its name · 4584ef7d
  Studer Gabriel authored 10 years ago
  4584ef7d
- some more documentation · c3314f47
  Studer Gabriel authored 10 years ago
  
  c3314f47
- added some spaces · fc9e2da3
  Studer Gabriel authored 10 years ago
  
  fc9e2da3
- it makes not much sense to pass ints and floats by reference... · cb0797b7
  Studer Gabriel authored 10 years ago
  cb0797b7
Apr 22, 2015
- first bits and pieces of documentation for the mm module · 9b394258
  Studer Gabriel authored 10 years ago
  
  9b394258
- throw some error · 97b1cf6f
  Studer Gabriel authored 10 years ago
  
  97b1cf6f
Apr 21, 2015
- rename the GromacsReader to FFReader given the fact it · 2700bfb3
  Studer Gabriel authored 10 years ago
  2700bfb3
- get rid of mm prefixes since the stuff lives in the mm namespace anyway · b2f397b7
  Studer Gabriel authored 10 years ago
  
  b2f397b7
Apr 20, 2015
- check, whether cysteins still have some space for bond partners when · c34231bd
  Studer Gabriel authored 10 years ago
  c34231bd
- allow to generate simulation without attaching an integrator to · fd9206bd
  Studer Gabriel authored 10 years ago
  fd9206bd
Apr 18, 2015
- set correct MMInteraction Type when generating LJ Pairs · 41023166
  Studer Gabriel authored 10 years ago
  
  41023166
Apr 05, 2015
- Additional flag for topology creator · c3ad81a7
  Studer Gabriel authored 10 years ago
  c3ad81a7
Mar 31, 2015
- Changed export for SuperposeSVD to make it work in python. · b1c35b14
  BIOPZ-Johner Niklaus authored 10 years ago
  b1c35b14
- only calculate the overall potential energy in unit test instead of · 481db30f
  Studer Gabriel authored 10 years ago
  481db30f
- Split Minimize Energy in simulation object into two functions · 6f93b6f1
  Studer Gabriel authored 10 years ago
  6f93b6f1
- return whether tolerance has been reached or not · 0fdb1271
  Studer Gabriel authored 10 years ago
  
  0fdb1271
Mar 30, 2015
- silence compiler warnings · 154d3af0
  Studer Gabriel authored 10 years ago
  
  154d3af0
- use buffered edit mode when update entity positions · 966993d7
  Studer Gabriel authored 10 years ago
  
  966993d7
Mar 20, 2015
- future releases of OpenMM will support triclinic boxes. We have · f8a5e03a
  Studer Gabriel authored 10 years ago
  f8a5e03a
- topology does not depend on entity anymore, the res_list has · ab3fb25e
  Studer Gabriel authored 10 years ago
  ab3fb25e
- check for different names when identifying water for constraints · b0de58ce
  Studer Gabriel authored 10 years ago
  b0de58ce
- rely on atom naming to identify hydrogen atoms when settings · 32f7a32c
  Studer Gabriel authored 10 years ago
  32f7a32c
Mar 19, 2015
- make it possible to Load/Save Heuristic Block modifier · 98a1b7b2
  Studer Gabriel authored 10 years ago
  
  98a1b7b2
Mar 02, 2015
- do not expect atom to be at the right position if its already there · eca30b68
  Studer Gabriel authored 10 years ago
  
  eca30b68
Feb 21, 2015
- silence some compiler warnings · 39a4a717
  Studer Gabriel authored 10 years ago
  
  39a4a717
Feb 19, 2015
- removed dependency on external libaries (OpenMM) in header files · d64856bb
  Studer Gabriel authored 10 years ago
  
  d64856bb
Feb 12, 2015
- Revert "Added charges to compounds and their atoms in the compound_lib." · 0dab7264
  Studer Gabriel authored 10 years ago
  0dab7264
Feb 09, 2015
- add export to the modeller object · 20c43726
  Studer Gabriel authored 10 years ago
  20c43726
- remove unnecessary file · 6050f85c
  Studer Gabriel authored 10 years ago
  
  6050f85c