| 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... |
tree | commitdiff |
| 2011-08-01 |
toshinagata1964 | MO import from GAMESS output is being implemented ... |
tree | commitdiff |
| 2011-07-29 |
toshinagata1964 | Import AMBER Frcmod menu command is implemented. |
tree | commitdiff |
| 2011-07-28 |
toshinagata1964 | CIF import is implemented (maybe still incomplete) |
tree | commitdiff |
| 2011-07-21 |
toshinagata1964 | Document is being updated (the property table section) |
tree | commitdiff |
| 2011-07-21 |
toshinagata1964 | Importing frcmod is improved. Import AMBER Lib (in... |
tree | commitdiff |
| 2011-07-20 |
toshinagata1964 | Importing mdcrd with periodic box now works correctly. |
tree | commitdiff |
| 2011-07-20 |
toshinagata1964 | AMBER prmtop/inpcrd export is improved for periodic... |
tree | commitdiff |
| 2011-07-06 |
toshinagata1964 | Importing Amber mdcrd files is implemented. |
tree | commitdiff |
| 2011-07-05 |
toshinagata1964 | Molecule#{bond,angle,dihedral,improper,vdw}_par were... |
tree | commitdiff |
| 2011-07-03 |
toshinagata1964 | Ruby: Molecule#bond_par, angle_par, dihedral_par, impro... |
tree | commitdiff |
| 2011-07-02 |
toshinagata1964 | Gaff and parm99 parameters: the equilibrium bond length... |
tree | commitdiff |
| 2010-05-16 |
toshinagata1964 | The native format (mbsf) now preserves the display... |
tree | commitdiff |
| 2010-05-14 |
toshinagata1964 | Inconsistency between the Xcode project settings and... |
tree | commitdiff |
| 2010-05-11 |
toshinagata1964 | Flags for 'show graphite' and 'show periodic images... |
tree | commitdiff |
| 2010-05-08 |
toshinagata1964 | Handling of MD dialog is improved. MM/MD calculation... |
tree | commitdiff |
| 2010-05-06 |
toshinagata1964 | Undo is kept enabled during 'molload' and related calls... |
tree | commitdiff |
| 2010-05-06 |
toshinagata1964 | Add hydrogen was broken; fixed. |
tree | commitdiff |
| 2010-05-06 |
toshinagata1964 | Ambertools dialog is improved. |
tree | commitdiff |
| 2010-05-06 |
toshinagata1964 | generation of internal coordinates (NZVAR=#{3n-5})... |
tree | commitdiff |
| 2010-03-20 |
toshinagata1964 | Some features of Dialog class are modified; Dialog... |
tree | commitdiff |
| 2010-03-13 |
toshinagata1964 | DialogItem class is implemented; Dialog#item and Dialog... |
tree | commitdiff |
| 2010-03-09 |
toshinagata1964 | The class RubyDialog is renamed to Dialog. All Molby... |
tree | commitdiff |
| 2010-02-28 |
toshinagata1964 | The DISPATOM parameters are renamed to ELEMENT, to... |
tree | commitdiff |
| 2010-02-24 |
toshinagata1964 | Parameter#bond, angle, etc. are no longer implemented... |
tree | commitdiff |
| 2010-02-23 |
toshinagata1964 | The Ruby command reorder_atoms is renamed to renumber_a... |
tree | commitdiff |
| 2010-02-23 |
toshinagata1964 | The return value of Ruby command loadout was incorrect... |
tree | commitdiff |
| 2010-02-18 |
toshinagata1964 | Ruby commands now handle the angles (rotation etc.... |
tree | commitdiff |
| 2010-01-31 |
toshinagata1964 | AmberTools-1.3 (part) is bundled. |
tree | commitdiff |
| 2010-01-21 |
toshinagata1964 | initial import |
tree | commitdiff |
|
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