| 2022-10-10 |
Toshi Nagata | call_subprocess now accepts an array of arguments,... |
commit | commitdiff |
| 2021-12-20 |
Toshi Nagata | Embedded scripts now contain magic comments to specify... |
commit | commitdiff |
| 2014-06-18 |
toshinagata1964 | 'Show Energy' window is implemented. |
commit | commitdiff |
| 2014-04-25 |
toshinagata1964 | Setting the 'Scratch' directory is sorted out. |
commit | commitdiff |
| 2014-04-10 |
toshinagata1964 | GAMESS execution from Ruby script is improved (not... |
commit | commitdiff |
| 2014-04-03 |
toshinagata1964 | sqrt out-of-range error is now avoided in docking a... |
commit | commitdiff |
| 2014-03-24 |
toshinagata1964 | Document figures in Step 7 are updated. |
commit | commitdiff |
| 2014-03-24 |
toshinagata1964 | Guess UFF parameters dialog is improved. |
commit | commitdiff |
| 2014-03-24 |
toshinagata1964 | The subprocess handling is (hopefully) improved. |
commit | commitdiff |
| 2014-03-18 |
toshinagata1964 | Unit Cell dialog is being modified. Still not working... |
commit | commitdiff |
| 2014-03-16 |
toshinagata1964 | 'Show' menu is renamed to 'View'. 'Show...' menus are... |
commit | commitdiff |
| 2014-03-15 |
toshinagata1964 | Menu items are rearranged |
commit | commitdiff |
| 2014-02-16 |
toshinagata1964 | 'Define Unit Cell' dialog is modified. It now allows... |
commit | commitdiff |
| 2014-02-16 |
toshinagata1964 | 'proc' is replaced with 'lambda' for creating a Proc... |
commit | commitdiff |
| 2014-01-14 |
toshinagata1964 | Change GUI toolkit from wxWidgets 2.8.9 to wxWidgets... |
commit | commitdiff |
| 2013-11-13 |
toshinagata1964 | Guess UFF Parameters Dialog is updated |
commit | commitdiff |
| 2013-08-10 |
toshinagata1964 | Antechamber dialog can now accept an extra argument... |
commit | commitdiff |
| 2013-08-02 |
toshinagata1964 | On calling antechamber, atom names are modified so... |
commit | commitdiff |
| 2013-08-01 |
toshinagata1964 | Resize of the Ruby Dialog is improved (still experiment... |
commit | commitdiff |
| 2013-06-17 |
toshinagata1964 | When antechamber is successfully run, existing improper... |
commit | commitdiff |
| 2013-06-15 |
toshinagata1964 | Antechamber command is made more visible (e.g. when... |
commit | commitdiff |
| 2012-11-12 |
toshinagata1964 | Change in Antechamber/Resp dialog: molecular charge... |
commit | commitdiff |
| 2012-11-11 |
toshinagata1964 | Particle Mesh Ewald is being implemented (still not... |
commit | commitdiff |
| 2012-07-05 |
toshinagata1964 | Implemented minimization of cell parameters. Looks... |
commit | commitdiff |
| 2012-06-29 |
toshinagata1964 | Pressure control and surface potential are removed... |
commit | commitdiff |
| 2012-06-22 |
toshinagata1964 | Include periodicity flags in the 'define unit cell... |
commit | commitdiff |
| 2012-06-21 |
toshinagata1964 | Problem on guessing UFF angle parameter was fixed. |
commit | commitdiff |
| 2012-06-13 |
toshinagata1964 | The order of parameters in cmd_edit_local_parameter_in_... |
commit | commitdiff |
| 2012-05-09 |
toshinagata1964 | UFF parameter guess is implemented. |
commit | commitdiff |
| 2012-05-08 |
toshinagata1964 | Parameter editing is under overhaul. |
commit | commitdiff |
| 2011-12-19 |
toshinagata1964 | The "log file" field is set to blank unless explicitly... |
commit | commitdiff |
| 2011-11-26 |
toshinagata1964 | Some typical cyclic structures as well as solvent boxes... |
commit | commitdiff |
| 2011-10-19 |
toshinagata1964 | Creating AMBER input now allows to select between AMBER... |
commit | commitdiff |
| 2011-10-15 |
toshinagata1964 | On Windows, Molby::{Mbsf,Resource,Script}Path return... |
commit | commitdiff |
| 2011-10-13 |
toshinagata1964 | export_prmtop can now be used from script |
commit | commitdiff |
| 2011-09-28 |
toshinagata1964 | Implementation of alchemical perturbation seems to... |
commit | commitdiff |
| 2011-08-03 |
toshinagata1964 | On importing frcmod, atom type with a single character... |
commit | commitdiff |
| 2011-07-29 |
toshinagata1964 | Import AMBER Frcmod menu command is implemented. |
commit | commitdiff |
| 2011-07-21 |
toshinagata1964 | Document is being updated (the property table section) |
commit | commitdiff |
| 2011-07-21 |
toshinagata1964 | Importing frcmod is improved. Import AMBER Lib (in... |
commit | commitdiff |
| 2011-07-20 |
toshinagata1964 | AMBER prmtop/inpcrd export is improved for periodic... |
commit | commitdiff |
| 2011-07-05 |
toshinagata1964 | Molecule#{bond,angle,dihedral,improper,vdw}_par were... |
commit | commitdiff |
| 2011-07-02 |
toshinagata1964 | Gaff and parm99 parameters: the equilibrium bond length... |
commit | commitdiff |
| 2010-05-14 |
toshinagata1964 | Inconsistency between the Xcode project settings and... |
commit | commitdiff |
| 2010-05-11 |
toshinagata1964 | Flags for 'show graphite' and 'show periodic images... |
commit | commitdiff |
| 2010-05-08 |
toshinagata1964 | Handling of MD dialog is improved. MM/MD calculation... |
commit | commitdiff |
| 2010-05-06 |
toshinagata1964 | Ambertools dialog is improved. |
commit | commitdiff |
| 2010-03-20 |
toshinagata1964 | Some features of Dialog class are modified; Dialog... |
commit | commitdiff |
| 2010-03-13 |
toshinagata1964 | DialogItem class is implemented; Dialog#item and Dialog... |
commit | commitdiff |
| 2010-03-09 |
toshinagata1964 | The class RubyDialog is renamed to Dialog. All Molby... |
commit | commitdiff |
| 2010-02-28 |
toshinagata1964 | The DISPATOM parameters are renamed to ELEMENT, to... |
commit | commitdiff |
| 2010-01-31 |
toshinagata1964 | AmberTools-1.3 (part) is bundled. |
commit | commitdiff |
| 2010-01-21 |
toshinagata1964 | initial import |
commit | commitdiff |
|
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