2011-09-30 |
toshinagata1964 | During alchemical perturbation, graphite energy/forces... |
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2011-09-28 |
toshinagata1964 | Implementation of alchemical perturbation seems to... |
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2011-09-27 |
toshinagata1964 | Experimental implementation of alchemical perturbation... |
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2011-09-26 |
toshinagata1964 | Improve crd/mdcrd import. |
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2011-09-26 |
toshinagata1964 | The \'r_eq14\' parameter was not editable in the proper... |
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2011-09-26 |
toshinagata1964 | Crash occurs when a Ruby exception is raised while... |
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2011-09-20 |
toshinagata1964 | Mac: use pthread instead of SIGALRM for interval timer... |
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2011-09-18 |
toshinagata1964 | Ruby: Molecule#dup now duplicates the unit cell, symmet... |
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2011-09-15 |
toshinagata1964 | Remove \'build xxxxxxxx\' string from the version descr... |
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2011-09-14 |
toshinagata1964 | AtomRef.exclusion causes bus error when the MDArena... |
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2011-09-13 |
toshinagata1964 | After loading the molecule, occupancy factors are check... |
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2011-09-07 |
toshinagata1964 | Remove some startup code when building a command line... |
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2011-09-07 |
toshinagata1964 | Exclude atoms with occupancy = 0 from MM/MD-graphite... |
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2011-09-06 |
toshinagata1964 | Ruby command get_coord_from_frame(index, group=nil... |
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2011-09-06 |
toshinagata1964 | Exclude atoms with occupancy = 0 from MM/MD calculations |
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2011-09-06 |
toshinagata1964 | Exclude atoms with occupancy = 0 from MM/MD calculations |
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2011-09-05 |
toshinagata1964 | The (experimental) command line version does not compil... |
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2011-09-01 |
toshinagata1964 | The MO info table is renamed to MO energy, and the... |
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2011-08-31 |
toshinagata1964 | MO import from GAMESS log file was broken |
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2011-08-31 |
toshinagata1964 | Fchk import: zero is accepted as the number of alpha... |
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2011-08-23 |
toshinagata1964 | Memo update for version 0.5.6.2 |
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2011-08-23 |
toshinagata1964 | Fchk import was broken (enbug in 0.5.6.1); fixed. |
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2011-08-19 |
toshinagata1964 | Final compile date/time is shown in the 'About' window |
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2011-08-19 |
toshinagata1964 | Importing mdcrd was still broken. Fixed (hopefully) |
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2011-08-05 |
toshinagata1964 | Fix mdcrd import to allow coordinates using full 8... |
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2011-08-05 |
toshinagata1964 | Occasional crash during minimization is fixed. |
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2011-08-05 |
toshinagata1964 | memo update |
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2011-08-03 |
toshinagata1964 | memo update |
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2011-08-03 |
toshinagata1964 | Loading GAMESS dat file now can be interrupted by ESC. |
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2011-08-03 |
toshinagata1964 | Occasionally, termination of the subprocess (like antec... |
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2011-08-03 |
toshinagata1964 | Disable close box of RubyDialogFrame. |
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2011-08-03 |
toshinagata1964 | On importing frcmod, atom type with a single character... |
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2011-08-03 |
toshinagata1964 | Mac: config.h/Makefiles for AmberTools is modified... |
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2011-08-03 |
toshinagata1964 | ruby-1.8.7-p160.tar.gz is added (required for building) |
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2011-08-02 |
toshinagata1964 | MO import from GAMESS log/dat files seems to be working... |
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2011-08-01 |
toshinagata1964 | MO import from GAMESS output is being implemented ... |
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2011-07-30 |
toshinagata1964 | Memo update. |
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2011-07-30 |
toshinagata1964 | Add missing document figures. |
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2011-07-30 |
toshinagata1964 | Parameter cut was not working correctly when the select... |
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2011-07-30 |
toshinagata1964 | Step 5 of the tutorial is complete. |
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2011-07-29 |
toshinagata1964 | Import AMBER Frcmod menu command is implemented. |
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2011-07-28 |
toshinagata1964 | The property table section of the tutorial is being... |
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2011-07-28 |
toshinagata1964 | CIF import is implemented (maybe still incomplete) |
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2011-07-26 |
toshinagata1964 | Create New Parameter menu command is implemented. Molec... |
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2011-07-21 |
toshinagata1964 | Create New Atom menu command is being implemented ... |
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2011-07-21 |
toshinagata1964 | Document is being updated (the property table section) |
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2011-07-21 |
toshinagata1964 | Importing frcmod is improved. Import AMBER Lib (in... |
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2011-07-20 |
toshinagata1964 | Importing mdcrd with periodic box now works correctly. |
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2011-07-20 |
toshinagata1964 | AMBER prmtop/inpcrd export is improved for periodic... |
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2011-07-07 |
toshinagata1964 | Copy/paste now handle parameters properly (hopefully... |
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2011-07-07 |
toshinagata1964 | .gets now appends a newline after the input string... |
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2011-07-06 |
toshinagata1964 | Ruby: stdin.{gets, readline} are implemented (other... |
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2011-07-06 |
toshinagata1964 | Importing Amber mdcrd files is implemented. |
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2011-07-05 |
toshinagata1964 | Molecule#{bond,angle,dihedral,improper,vdw}_par were... |
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2011-07-03 |
toshinagata1964 | Ruby: AtomRef#exclusion method was incorrectly calling... |
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2011-07-03 |
toshinagata1964 | Ruby: Molecule#bond_par, angle_par, dihedral_par, impro... |
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2011-07-02 |
toshinagata1964 | Gaff and parm99 parameters: the equilibrium bond length... |
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2011-04-26 |
toshinagata1964 | Memo update. |
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2011-04-26 |
toshinagata1964 | Importing GaussianW fch(k) files were not working becau... |
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2011-03-02 |
toshinagata1964 | Pasting MD parameters to a molecule with no parameters... |
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2010-06-03 |
toshinagata1964 | Crash in MM minimization when no unit cell is defined... |
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2010-06-02 |
toshinagata1964 | Xcode project: GCC4.0 is explicitly designated (necessa... |
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2010-05-31 |
toshinagata1964 | The nearest-neighbor lookup of nonbonding force calcula... |
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2010-05-18 |
toshinagata1964 | The view settings for mbsf files now can be restored... |
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2010-05-17 |
toshinagata1964 | wxSources/docview.cpp is added to the project. Trackbal... |
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2010-05-16 |
toshinagata1964 | The native format (mbsf) now preserves the display... |
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2010-05-14 |
toshinagata1964 | Inconsistency between the Xcode project settings and... |
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2010-05-12 |
toshinagata1964 | Calculation of vdw/elect forces was wrong when the... |
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2010-05-11 |
toshinagata1964 | Flags for 'show graphite' and 'show periodic images... |
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2010-05-08 |
toshinagata1964 | Handling of MD dialog is improved. MM/MD calculation... |
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2010-05-08 |
toshinagata1964 | The Ruby command wrap_unit_cell was not working correctly. |
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2010-05-07 |
toshinagata1964 | The MM/MD re-initialization after modification of coord... |
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2010-05-06 |
toshinagata1964 | Version 0.5.4 |
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2010-05-06 |
toshinagata1964 | Introduce MolbyResourcePath global constant, which... |
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2010-05-06 |
toshinagata1964 | Windows: the radio buttons with no explicit radio group... |
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2010-05-06 |
toshinagata1964 | Some parameter editing caused segmentation fault; fixed. |
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2010-05-06 |
toshinagata1964 | Undo of creating atoms caused segmentation fault; fixed. |
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2010-05-06 |
toshinagata1964 | Improved handling of DOSish file paths. The functions... |
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2010-05-06 |
toshinagata1964 | Importing GAMESS dat file was broken; fixed. |
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2010-05-06 |
toshinagata1964 | Added instruction for building and copying resp. |
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2010-05-06 |
toshinagata1964 | Removal of double-call of wxDocument::Close() (revision... |
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2010-05-06 |
toshinagata1964 | Undo is kept enabled during 'molload' and related calls... |
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2010-05-06 |
toshinagata1964 | Add hydrogen was broken; fixed. |
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2010-05-06 |
toshinagata1964 | Ambertools dialog is improved. |
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2010-05-06 |
toshinagata1964 | generation of internal coordinates (NZVAR=#{3n-5})... |
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2010-05-06 |
toshinagata1964 | The amber11 binaries are now built in the project direc... |
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2010-05-06 |
toshinagata1964 | Windows: interrupting the subprocess (antechamber etc... |
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2010-04-25 |
toshinagata1964 | Mac: the text field in the list control remained on... |
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2010-04-24 |
toshinagata1964 | Work around the wxWidgets bug where wxDocument::Close... |
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2010-04-23 |
toshinagata1964 | Improved handling of copy/cut/paste in the parameter... |
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2010-04-22 |
toshinagata1964 | Experimental command-line tool for Mac platform. |
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2010-04-22 |
toshinagata1964 | The MM/MD engine was not aware of modification of coord... |
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2010-03-31 |
toshinagata1964 | Frames can now have variable unit cell parameters. |
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2010-03-20 |
toshinagata1964 | Version 0.5.2 |
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2010-03-20 |
toshinagata1964 | Some features of Dialog class are modified; Dialog... |
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2010-03-20 |
toshinagata1964 | Reference for the Ruby extension is written |
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2010-03-13 |
toshinagata1964 | DialogItem class is implemented; Dialog#item and Dialog... |
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2010-03-09 |
toshinagata1964 | The class RubyDialog is renamed to Dialog. All Molby... |
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2010-03-02 |
toshinagata1964 | MDArena#keys is implemented. MessageOutput class is... |
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2010-03-01 |
toshinagata1964 | The MDArena attributes 'transient_temperature' and... |
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