2014-03-10 |
toshinagata1964 | 'show ortep' command is being implemented (not complete... |
tree | commitdiff |
2014-03-05 |
toshinagata1964 | In 'Guess UFF Parameters' dialog, the button name is... |
tree | commitdiff |
2014-03-01 |
toshinagata1964 | Create packing diagram can be invoked only if unit... |
tree | commitdiff |
2014-03-01 |
toshinagata1964 | Create packing diagram is improved so that the expansio... |
tree | commitdiff |
2014-02-27 |
toshinagata1964 | Create crystal packing is implemented |
tree | commitdiff |
2014-02-16 |
toshinagata1964 | 'Create MO Cube' does not work when the molecule has... |
tree | commitdiff |
2014-02-16 |
toshinagata1964 | 'Define Unit Cell' dialog is modified. It now allows... |
tree | commitdiff |
2014-02-16 |
toshinagata1964 | 'proc' is replaced with 'lambda' for creating a Proc... |
tree | commitdiff |
2014-02-16 |
toshinagata1964 | Complete by symmetry is implemented |
tree | commitdiff |
2014-02-03 |
toshinagata1964 | Embed ruby 2.0 instead of 1.8.7 |
tree | commitdiff |
2014-01-14 |
toshinagata1964 | Change GUI toolkit from wxWidgets 2.8.9 to wxWidgets... |
tree | commitdiff |
2013-11-16 |
toshinagata1964 | Best fit planes dialog is modified again; the dialog... |
tree | commitdiff |
2013-11-16 |
toshinagata1964 | Bond/Angle with Sigma dialog is overhauled (now working). |
tree | commitdiff |
2013-11-15 |
toshinagata1964 | Bond/Angle with Sigma dialog is being overhauled. ... |
tree | commitdiff |
2013-11-15 |
toshinagata1964 | Best-fit plane dialog is now modeless, which allows... |
tree | commitdiff |
2013-11-14 |
toshinagata1964 | Handling of pi-anchor atoms is slightly modified |
tree | commitdiff |
2013-11-13 |
toshinagata1964 | In cif import, the parentheses in the atom names will... |
tree | commitdiff |
2013-11-13 |
toshinagata1964 | Guess UFF Parameters Dialog is updated |
tree | commitdiff |
2013-11-13 |
toshinagata1964 | Input files were not recognized when the end-of-line... |
tree | commitdiff |
2013-11-09 |
toshinagata1964 | 'Create MOPAC input' is implemented |
tree | commitdiff |
2013-11-01 |
toshinagata1964 | MOPAC 6.06 is included in the binary |
tree | commitdiff |
2013-10-21 |
toshinagata1964 | cyclohexane-twist-boat.mbsf is added to the repository |
tree | commitdiff |
2013-10-20 |
toshinagata1964 | The built-in structures of cycloalkanes are updated |
tree | commitdiff |
2013-10-16 |
toshinagata1964 | 'Guess UFF Parameters' dialog is further improved ... |
tree | commitdiff |
2013-10-14 |
toshinagata1964 | Guessed dihedral force in metallocene systems were... |
tree | commitdiff |
2013-10-14 |
toshinagata1964 | angle and dihedral settings in 'Guess UFF Parameters... |
tree | commitdiff |
2013-10-14 |
toshinagata1964 | Guess of metal-pi bond parameter is implemented (angle... |
tree | commitdiff |
2013-10-11 |
toshinagata1964 | Guess UFF parameters dialog is improved. |
tree | commitdiff |
2013-08-27 |
toshinagata1964 | 'Guess UFF Parameters' dialog is introduced. Not workin... |
tree | commitdiff |
2013-08-10 |
toshinagata1964 | Antechamber dialog can now accept an extra argument... |
tree | commitdiff |
2013-08-02 |
toshinagata1964 | Desciptions of UFF atom types are included. |
tree | commitdiff |
2013-08-02 |
toshinagata1964 | On calling antechamber, atom names are modified so... |
tree | commitdiff |
2013-08-01 |
toshinagata1964 | Resize of the Ruby Dialog is improved (still experiment... |
tree | commitdiff |
2013-06-29 |
toshinagata1964 | A progress indicator (and stop button) for subprocesses... |
tree | commitdiff |
2013-06-17 |
toshinagata1964 | During GAMESS optimization, avoid displaying the same... |
tree | commitdiff |
2013-06-17 |
toshinagata1964 | When antechamber is successfully run, existing improper... |
tree | commitdiff |
2013-06-17 |
toshinagata1964 | C60 fullerene is introduced as the predefined structure. |
tree | commitdiff |
2013-06-15 |
toshinagata1964 | Antechamber command is made more visible (e.g. when... |
tree | commitdiff |
2013-06-14 |
toshinagata1964 | Local execution of GAMESS is implemented |
tree | commitdiff |
2013-06-13 |
toshinagata1964 | Kernel#show_console_window, Kernel#hide_console_window... |
tree | commitdiff |
2013-06-11 |
toshinagata1964 | On creating PM3 input for GAMESS, NGAUSS=3 is also... |
tree | commitdiff |
2013-02-24 |
toshinagata1964 | Calculation of bonds and angles with standard deviation... |
tree | commitdiff |
2013-02-12 |
toshinagata1964 | CIF files from old TeXsan software cannot be loaded... |
tree | commitdiff |
2013-02-12 |
toshinagata1964 | Symmetry expansion was incomplete in CIF import. Improv... |
tree | commitdiff |
2013-01-21 |
toshinagata1964 | GAMESS log containing F and G type orbitals can now... |
tree | commitdiff |
2012-12-20 |
toshinagata1964 | export_gamess is modified so that arbitrary keyword... |
tree | commitdiff |
2012-11-27 |
toshinagata1964 | Molecule#neutralize was not working. Fixed. |
tree | commitdiff |
2012-11-22 |
toshinagata1964 | Handling of GAMESS basis set is modified. The 'external... |
tree | commitdiff |
2012-11-12 |
toshinagata1964 | Change in Antechamber/Resp dialog: molecular charge... |
tree | commitdiff |
2012-11-11 |
toshinagata1964 | Particle Mesh Ewald is being implemented (still not... |
tree | commitdiff |
2012-11-02 |
toshinagata1964 | Suppress output of pi-anchors when generating GAMESS... |
tree | commitdiff |
2012-11-02 |
toshinagata1964 | Utility methods Enumerable#sum and Enumerable#average... |
tree | commitdiff |
2012-10-30 |
toshinagata1964 | Expanding by symmetry (and loading cif file) was not... |
tree | commitdiff |
2012-10-30 |
toshinagata1964 | Attribute table was not updated correctly after revert... |
tree | commitdiff |
2012-10-29 |
toshinagata1964 | Pi anchor implementation is done. |
tree | commitdiff |
2012-10-28 |
toshinagata1964 | The load/save codes are rewritten, so that the error... |
tree | commitdiff |
2012-10-22 |
toshinagata1964 | Kernel#exit is now untouched in the command line versio... |
tree | commitdiff |
2012-10-13 |
toshinagata1964 | Document is updated, and an appendix describing the... |
tree | commitdiff |
2012-10-12 |
toshinagata1964 | Experimental 'filter' mode is removed. |
tree | commitdiff |
2012-10-12 |
toshinagata1964 | Ruby: Dialog#filter_kit is implemented. This looks... |
tree | commitdiff |
2012-10-03 |
toshinagata1964 | ORTEP export did not generate the same orientation... |
tree | commitdiff |
2012-07-25 |
toshinagata1964 | Handling of selection from Ruby script was partially... |
tree | commitdiff |
2012-07-24 |
toshinagata1964 | Best fit plane dialog was behaving strangely Fixed. |
tree | commitdiff |
2012-07-24 |
toshinagata1964 | Export ORTEP (improved) and best-fit plane calculations... |
tree | commitdiff |
2012-07-05 |
toshinagata1964 | Implemented minimization of cell parameters. Looks... |
tree | commitdiff |
2012-06-29 |
toshinagata1964 | The anisotropic parameters for the symmetry expanded... |
tree | commitdiff |
2012-06-29 |
toshinagata1964 | Pressure control and surface potential are removed... |
tree | commitdiff |
2012-06-28 |
toshinagata1964 | Symmetry expansion in CIF import is improved. (May... |
tree | commitdiff |
2012-06-27 |
toshinagata1964 | Molecule#expand_by_symmetry now returns an array of... |
tree | commitdiff |
2012-06-27 |
toshinagata1964 | Molecule#symop_for_transform and transform_for_symop... |
tree | commitdiff |
2012-06-25 |
toshinagata1964 | The restriction on the number of bonds (12) is removed... |
tree | commitdiff |
2012-06-22 |
toshinagata1964 | Include periodicity flags in the 'define unit cell... |
tree | commitdiff |
2012-06-21 |
toshinagata1964 | Problem on guessing UFF angle parameter was fixed. |
tree | commitdiff |
2012-06-20 |
toshinagata1964 | Symmetry operations from the CIF file were not read... |
tree | commitdiff |
2012-06-13 |
toshinagata1964 | The order of parameters in cmd_edit_local_parameter_in_... |
tree | commitdiff |
2012-05-09 |
toshinagata1964 | UFF parameter guess is implemented. |
tree | commitdiff |
2012-05-09 |
toshinagata1964 | Molecule.neutralize was not working correctly. Fixed... |
tree | commitdiff |
2012-05-08 |
toshinagata1964 | Parameter editing is under overhaul. |
tree | commitdiff |
2012-03-29 |
toshinagata1964 | CIF import may fail when _geom_bond_site_symmetry_1... |
tree | commitdiff |
2012-02-26 |
toshinagata1964 | .log and .out are both accepted as the extension of... |
tree | commitdiff |
2012-01-30 |
toshinagata1964 | Ruby Dialog: modeless dialog is now implemented; interv... |
tree | commitdiff |
2011-12-19 |
toshinagata1964 | The "log file" field is set to blank unless explicitly... |
tree | commitdiff |
2011-11-30 |
toshinagata1964 | Rms of crystallographic parameters (from the CIF file... |
tree | commitdiff |
2011-11-26 |
toshinagata1964 | Selection after ring fusion by 'double-click and type... |
tree | commitdiff |
2011-11-26 |
toshinagata1964 | Behavior of paste is improved when two dangling bonds... |
tree | commitdiff |
2011-11-26 |
toshinagata1964 | Some typical cyclic structures as well as solvent boxes... |
tree | commitdiff |
2011-11-23 |
toshinagata1964 | Ring fusion (e.g. expanding benzene to naphthalene... |
tree | commitdiff |
2011-10-31 |
toshinagata1964 | CIF import is improved, so that bonds including the... |
tree | commitdiff |
2011-10-19 |
toshinagata1964 | Creating AMBER input now allows to select between AMBER... |
tree | commitdiff |
2011-10-15 |
toshinagata1964 | On Windows, Molby::{Mbsf,Resource,Script}Path return... |
tree | commitdiff |
2011-10-13 |
toshinagata1964 | The solvate command does not correctly remove conflicti... |
tree | commitdiff |
2011-10-13 |
toshinagata1964 | export_prmtop can now be used from script |
tree | commitdiff |
2011-10-12 |
toshinagata1964 | Some solvent box are included in Scripts/mbsf folder... |
tree | commitdiff |
2011-10-12 |
toshinagata1964 | rotate_with_axis now can accept atom indices or names... |
tree | commitdiff |
2011-09-28 |
toshinagata1964 | Implementation of alchemical perturbation seems to... |
tree | commitdiff |
2011-09-26 |
toshinagata1964 | Improve crd/mdcrd import. |
tree | commitdiff |
2011-09-01 |
toshinagata1964 | The MO info table is renamed to MO energy, and the... |
tree | commitdiff |
2011-08-19 |
toshinagata1964 | Importing mdcrd was still broken. Fixed (hopefully) |
tree | commitdiff |
2011-08-05 |
toshinagata1964 | Fix mdcrd import to allow coordinates using full 8... |
tree | commitdiff |
2011-08-03 |
toshinagata1964 | On importing frcmod, atom type with a single character... |
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