| 2012-06-18 |
toshinagata1964 | Features of Molecule#cell and Molecule#box are modified... |
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| 2012-06-18 |
toshinagata1964 | Mbsf format now retains anisotropic parameters and... |
commit | commitdiff | tree | snapshot |
| 2012-06-18 |
toshinagata1964 | Crash during creating bonds when ellipsoid display... |
commit | commitdiff | tree | snapshot |
| 2012-06-17 |
toshinagata1964 | Ruby: Molecule#fit_coordinates seems to be working... |
commit | commitdiff | tree | snapshot |
| 2012-06-16 |
toshinagata1964 | Ruby: Molecule#fit_coordinates is being implemented... |
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| 2012-06-15 |
toshinagata1964 | LAMatrix#new, #zero, #submatrix now accept arguments... |
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| 2012-06-14 |
toshinagata1964 | MM forces are updated even after 'run(0)' |
commit | commitdiff | tree | snapshot |
| 2012-06-14 |
toshinagata1964 | Load/save mbsf files were broken when atom type variant... |
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| 2012-06-13 |
toshinagata1964 | The order of parameters in cmd_edit_local_parameter_in_... |
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| 2012-06-07 |
toshinagata1964 | Molecule#transform, rotate, invert, etc. are now aware... |
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| 2012-06-06 |
toshinagata1964 | MoleculeGetTransformForSymop() and MoleculeGetSymopForT... |
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| 2012-06-06 |
toshinagata1964 | Ruby: AtomRef#symop can now be set from script. |
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| 2012-06-06 |
toshinagata1964 | Ruby: Molecule#amend_by_symmetry is implemented. |
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| 2012-06-04 |
toshinagata1964 | Ruby: Molecule#set(get)_view_translation is now obsolet... |
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| 2012-06-04 |
toshinagata1964 | Undoing change in revision 207 (forgot to commit differ... |
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| 2012-06-04 |
toshinagata1964 | The order of the anisotropic thermal parameters is... |
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| 2012-06-04 |
toshinagata1964 | Ruby: Molecule#hidden_atoms and Molecule#set_hidden_ato... |
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| 2012-05-09 |
toshinagata1964 | The order of columns for MD parameters in the bond... |
commit | commitdiff | tree | snapshot |
| 2012-05-09 |
toshinagata1964 | UFF parameter guess is implemented. |
commit | commitdiff | tree | snapshot |
| 2012-05-09 |
toshinagata1964 | Molecule.neutralize was not working correctly. Fixed... |
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| 2012-05-08 |
toshinagata1964 | Fix the position of load/unload global parameters dialog. |
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| 2012-05-08 |
toshinagata1964 | Windows version does not display last build date in... |
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| 2012-05-08 |
toshinagata1964 | MyAppCallback_lookupScriptMenu() is added to cmdtool_st... |
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| 2012-05-08 |
toshinagata1964 | Parameters now can be specified by using both explicit... |
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| 2012-05-08 |
toshinagata1964 | Parameter editing is under overhaul. |
commit | commitdiff | tree | snapshot |
| 2012-05-07 |
toshinagata1964 | Handling of parameters are being improved, but still... |
commit | commitdiff | tree | snapshot |
| 2012-05-07 |
toshinagata1964 | Handling of parameters is being reworked (still going on) |
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| 2012-05-07 |
toshinagata1964 | Restructure MolAction.c |
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| 2012-05-07 |
toshinagata1964 | Atom range specification for the vdw cutoff parameter... |
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| 2012-05-03 |
toshinagata1964 | LAMatrix.html was added to the repository. |
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| 2012-05-03 |
toshinagata1964 | Vector3D[] and Transform[] are modified to accept an... |
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| 2012-05-03 |
toshinagata1964 | Load Script Menu caused crash when no window is open... |
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| 2012-05-03 |
toshinagata1964 | Ruby: Kernel.lookup_menu is implemented. |
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| 2012-05-03 |
toshinagata1964 | LAMatrix.multiply was not working correctly when on... |
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| 2012-05-02 |
toshinagata1964 | Execute Script command was broken. Fixed. |
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| 2012-03-29 |
toshinagata1964 | CIF import may fail when _geom_bond_site_symmetry_1... |
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| 2012-03-01 |
toshinagata1964 | Figures for the document are added |
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| 2012-02-26 |
toshinagata1964 | Document was written for the collaboration with other... |
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| 2012-02-26 |
toshinagata1964 | .log and .out are both accepted as the extension of... |
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| 2012-02-11 |
toshinagata1964 | update_version.rb is improved. |
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| 2012-02-11 |
toshinagata1964 | version 0.6.2 |
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| 2012-02-01 |
toshinagata1964 | Document is updated to include new graphic objects... |
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| 2012-01-31 |
toshinagata1964 | Ruby: Molecule#make_front, set_name, get_view_rotation... |
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| 2012-01-30 |
toshinagata1964 | Drawing custom graphics on the model view is being... |
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| 2012-01-30 |
toshinagata1964 | Ruby Dialog: modeless dialog is now implemented; interv... |
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| 2012-01-17 |
toshinagata1964 | Dialog#layout: the :align and :vertical_align options... |
commit | commitdiff | tree | snapshot |
| 2012-01-17 |
toshinagata1964 | The separator line in the Ruby Dialog was not working... |
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| 2012-01-17 |
toshinagata1964 | Vector3D and Transform objects are converted to LAMatri... |
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| 2012-01-16 |
toshinagata1964 | LAMatrix#new errornously allows matrix with dimension... |
commit | commitdiff | tree | snapshot |
| 2012-01-16 |
toshinagata1964 | AtomRef#molecule is implemented. |
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| 2012-01-16 |
toshinagata1964 | Empty Console Window command is implemented. |
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| 2012-01-13 |
toshinagata1964 | LAMatrix.multiply was not working correctly when the... |
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| 2011-12-22 |
toshinagata1964 | General matrix calculation (LAMatrix class in Ruby... |
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| 2011-12-21 |
toshinagata1964 | Some of the document figures are updated. |
commit | commitdiff | tree | snapshot |
| 2011-12-21 |
toshinagata1964 | General matrix calculation is being implemented (still... |
commit | commitdiff | tree | snapshot |
| 2011-12-20 |
toshinagata1964 | Figures in the MD section of the document are added. |
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| 2011-12-20 |
toshinagata1964 | In the document, navigation between the English/Japanes... |
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| 2011-12-20 |
toshinagata1964 | Document for MD calculation is written. |
commit | commitdiff | tree | snapshot |
| 2011-12-19 |
toshinagata1964 | The "log file" field is set to blank unless explicitly... |
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| 2011-12-19 |
toshinagata1964 | Document for MD calculation is being written. |
commit | commitdiff | tree | snapshot |
| 2011-12-07 |
toshinagata1964 | The structure Mat33 and Transform are now column-first... |
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| 2011-11-30 |
toshinagata1964 | Rms of crystallographic parameters (from the CIF file... |
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| 2011-11-30 |
toshinagata1964 | Memo update for 0.6.1; also updated molby.iss for build... |
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| 2011-11-26 |
toshinagata1964 | Version 0.6.1 |
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| 2011-11-26 |
toshinagata1964 | Document on ring fusion capability is written. |
commit | commitdiff | tree | snapshot |
| 2011-11-26 |
toshinagata1964 | Selection after ring fusion by 'double-click and type... |
commit | commitdiff | tree | snapshot |
| 2011-11-26 |
toshinagata1964 | Behavior of paste is improved when two dangling bonds... |
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| 2011-11-26 |
toshinagata1964 | Some typical cyclic structures as well as solvent boxes... |
commit | commitdiff | tree | snapshot |
| 2011-11-25 |
toshinagata1964 | Ruby: Molecule object is now unique to each open molecu... |
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| 2011-11-23 |
toshinagata1964 | Ring fusion (e.g. expanding benzene to naphthalene... |
commit | commitdiff | tree | snapshot |
| 2011-11-22 |
toshinagata1964 | __FILE__ is now set to the script file during execute_s... |
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| 2011-10-31 |
toshinagata1964 | Some cleanup to suppress warnings |
commit | commitdiff | tree | snapshot |
| 2011-10-31 |
toshinagata1964 | CIF import is improved, so that bonds including the... |
commit | commitdiff | tree | snapshot |
| 2011-10-31 |
toshinagata1964 | Ruby: Molecule#find_close_atoms is implemented. |
commit | commitdiff | tree | snapshot |
| 2011-10-21 |
toshinagata1964 | Enable undo for importing pdb and dcd. |
commit | commitdiff | tree | snapshot |
| 2011-10-19 |
toshinagata1964 | Import/export of dcd format is implemented. |
commit | commitdiff | tree | snapshot |
| 2011-10-19 |
toshinagata1964 | Creating AMBER input now allows to select between AMBER... |
commit | commitdiff | tree | snapshot |
| 2011-10-15 |
toshinagata1964 | Version 0.6 |
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| 2011-10-15 |
toshinagata1964 | On Windows, Molby::{Mbsf,Resource,Script}Path return... |
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| 2011-10-13 |
toshinagata1964 | The solvate command does not correctly remove conflicti... |
commit | commitdiff | tree | snapshot |
| 2011-10-13 |
toshinagata1964 | Ruby: find_conflicts now exclude atom pairs separated... |
commit | commitdiff | tree | snapshot |
| 2011-10-13 |
toshinagata1964 | export_prmtop can now be used from script |
commit | commitdiff | tree | snapshot |
| 2011-10-12 |
toshinagata1964 | Merging molecule was resulting in strange order of... |
commit | commitdiff | tree | snapshot |
| 2011-10-12 |
toshinagata1964 | Occasional crash on merging molecules is fixed. (Duplic... |
commit | commitdiff | tree | snapshot |
| 2011-10-12 |
toshinagata1964 | Some solvent box are included in Scripts/mbsf folder... |
commit | commitdiff | tree | snapshot |
| 2011-10-12 |
toshinagata1964 | rotate_with_axis now can accept atom indices or names... |
commit | commitdiff | tree | snapshot |
| 2011-10-12 |
toshinagata1964 | Setting external forces during MM/MD is implemented. |
commit | commitdiff | tree | snapshot |
| 2011-10-11 |
toshinagata1964 | Special parameters with atom indices were not working... |
commit | commitdiff | tree | snapshot |
| 2011-10-11 |
toshinagata1964 | Inserting/removing frames now work more consistently... |
commit | commitdiff | tree | snapshot |
| 2011-10-05 |
toshinagata1964 | Atoms to be excluded from MM/MD calculations are now... |
commit | commitdiff | tree | snapshot |
| 2011-10-05 |
toshinagata1964 | MM/MD calculation crashed when periodic cell is removed... |
commit | commitdiff | tree | snapshot |
| 2011-09-30 |
toshinagata1964 | Makefile: "make depend" now creates a dependency file... |
commit | commitdiff | tree | snapshot |
| 2011-09-30 |
toshinagata1964 | On windows, Molecule#path, Molecule#dir does not work... |
commit | commitdiff | tree | snapshot |
| 2011-09-30 |
toshinagata1964 | On windows, Molecule#path, Molecule#dir does not work... |
commit | commitdiff | tree | snapshot |
| 2011-09-30 |
toshinagata1964 | After MD run, coordinates are copied back to the molecu... |
commit | commitdiff | tree | snapshot |
| 2011-09-30 |
toshinagata1964 | During alchemical perturbation, graphite energy/forces... |
commit | commitdiff | tree | snapshot |
| 2011-09-28 |
toshinagata1964 | Implementation of alchemical perturbation seems to... |
commit | commitdiff | tree | snapshot |
| 2011-09-27 |
toshinagata1964 | Experimental implementation of alchemical perturbation... |
commit | commitdiff | tree | snapshot |
| 2011-09-26 |
toshinagata1964 | Improve crd/mdcrd import. |
commit | commitdiff | tree | snapshot |
| 2011-09-26 |
toshinagata1964 | The \'r_eq14\' parameter was not editable in the proper... |
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