From: <ha...@us...> - 2012-05-19 03:56:30
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Revision: 17159 http://jmol.svn.sourceforge.net/jmol/?rev=17159&view=rev Author: hansonr Date: 2012-05-19 03:56:24 +0000 (Sat, 19 May 2012) Log Message: ----------- 12.3.26 VERSION # new feature: set forcefield "UFF" or "MMFF" # -- default is MMFF # -- automatically switches to UFF if atom types cannot be set # -- minimizationCallback reports actual force field used # # new feature: set energyUnits kJ|kcal # new feature: set DOTSCALE (default 1) also allows isosurface/mo mesh scaling # new feature: antialiased display and image creation uses larger mesh scaling for cleaner look # # code: adding empirical rules to MMFF94 calculation # # checkmm.spt;checkAllEnergies # # checking calculated energies for 761 models # 1 COMKAQ E= -7.3250003 Eref= -7.6177 diff= 0.2926998 # 2 DUVHUX10 E= 64.759995 Eref= 64.082855 diff= 0.6771393 # 3 FORJIF E= 35.978 Eref= 35.833878 diff= 0.14412308 # 4 JADLIJ E= 25.104 Eref= 24.7038 diff= 0.4001999 # 5 PHOSLA10 E= 111.232994 Eref= 112.07078 diff= 0.8377838 # 6 PHOSLB10 E= -93.479004 Eref= -92.64081 diff= 0.8381958 # # for 761 atoms, 6 have energy differences outside the range -0.1 to 0.1 # with a standard deviation of 0.05309403 Modified Paths: -------------- trunk/Jmol/src/org/jmol/viewer/Jmol.properties Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties =================================================================== --- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2012-05-19 03:56:00 UTC (rev 17158) +++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2012-05-19 03:56:24 UTC (rev 17159) @@ -28,8 +28,9 @@ # # for 761 atoms, 6 have energy differences outside the range -0.1 to 0.1 # with a standard deviation of 0.05309403 +# +# bug fix: measurementUnits = "au" does not work - # ============================================================================= #version=12.3.25 This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |