HyperChem 8.0 Professional Edition =============================== FIXES and CHANGES to 8.0.5 in 8.0.6 ======================= 1. The new annotation graphics in 8.0.5 introduced a bug in the particle-in-box capability for regions of constant potential (linear potentials were OK). This problem is fixed in 8.0.6. 2. The new annotation graphics in 8.0.5 resulted in the tying of dotted lines for aromatic bonds to the dotted lines for annotation lines. Thus, aromatic bonds were not displayed correctly unless dotted lines were chosen for annotations. This is fixed in 8.0.6 where the two types of dotted lines are disassociated. FIXES and CHANGES to 8.0.4 in 8.0.5 ======================= 1. The previous change from "current selection" to a named selection for the quantum region in calculations is now correctly reflected when asking for orbital and density plots. 2. The restraint of many HSVs having to be less than 32767 is now released. 3. Problems drawing (artifical white background) for Vista and certain graphics cards or graphics drivers is now fixed. 4. Annotations and certain isosurface plotting options which previously used older Microsoft graphics are now fully OpenGL. This eliminates some problems with "flashing" and the rendering of these on Vista and certain graphics cards or graphics drivers. These changes result in smoother, better, fully OpenGL compatible graphics everywhere in HyperChem. 5. Improvements to the vibrational analysis in HyperMM+ and HyperNewton allow proper investigation of the symmetry of normal modes. 6. A number of new script variables and commands have been added. 7. An RM1 option has been added to TNDO to go along with CNDO/INDO-based TNDO. FIXES and CHANGES to 8.0.3 in 8.0.4 ======================= 1. The hsv.h, hsv.bas, hsv.fi are now corretly installed and consistent with Release 8.0.3 or 8.0.4. 2. The script command "name-selection XXX" where XXX is POINT, LINE or PLANE has been fixed. 3. The NewUser80.exe file, allowing the installing of a user apart from administrator, is now part of the standard install. 4. The softlock version of HyperChem now only looks at the hard drive and not the ethernet card. This elimnates some problems associated with losing ones license when the network configuration is changed. 5. A bug with linear (not constant) potentials in the Particle-in-a-Box annotations is fixed. 6. A bug associated with displaying electrostatic potentials for very large molecules has been fixed. 7. Some additional sample scripts have been added to the CDK directory. FIXES and CHANGES to 8.0.2 in 8.0.3 ======================= 1. FIXEDATOMS was not always assigned nor released properly in scripts. It now is. 2. MECHANICALATOMS was not always assigned nor released properly in scripts. It now is. 3. The script color-secondary-selection didn't work properly - fixed. 4. Memory is not always released because of new Undo operation in Release 8. Memory may not be recovered until a "New" menu operation takes place. For memory critical applications that delete large numbers of atoms a script variable "undo-disabled" is now available. 5. The default values for plotting orbitals etc. did not reflect new use of the MECHANICALATOMS named selection rather than current selection. Fixed. 6. MM/QM operations were not always using new MECHANICALATOMS rather than current selection to distinguish quantum region. Fixed. 7. Protein "Turn" in HIN files was not properly recognized - Fixed. 8. Some anomalies in differential rendering of neighboring atoms were fixed. Affected primarily "tube" and "ball and cylinder" renderings on adjacent atoms. 9. An older hcqmart.dll was getting installed affecting rendering of some semi-empirical obitals and densities. 10.Selection of residues based on their name was broken - Fixed. 11.A new chem.tpl file addresses some anomalies in positioning of HG in Leucine and HE in Arginine. 12 Made scripts produce 0.0 rather than 0 for output of floats (e.g. for third party fortran programs). 13.Made consistent when using scripts to read/write coordinates when have lone pair atoms. ADDITIONS in 8.0.3 ================== 1. New script variables are available in 8.0.3: undo-disabled -saves some meory point-to-point -new geometric variables point-to-line point-to-plane line-to-line line-to-plane plane=to-plane vibrational-energy -new energies rotational-energy translational-energy vibrational-entropy rotational-entropy translational entropy system-temperature -as opposed to dynamics temperature 2. Selection of tube-rendered atoms was made easier by coloring half bond. Fixes and Chabges to 8.0.1 in 8.0.2 ======================= 1. All basis set files (many missing in 8.0.1) are now included in the install. 2. A new version (no functionality change) of HCSugar.EXE is included in the install. This fixes an ID problem so that it can be executed properly by 8.0 3. A fix to HCConformation.EXE eliminates false error message about problems with "Unable to vary acyclic torsion". 4. Fix to HyperChem that retreats to allowing HyperChem to name HIN files with any extension. This eliminates false error messages about *.$$$ files from modules that interact with HyperChem using such HIN files. 5. Fix to retaining restraints properly in HIN file. 8.0.1 had a problem coming from new universal double precision that restraints not read out of HIN file correctly (difference between %lf and %f). 6. Fix to problem in playback of dynamics that sometimes didn't show plot because mod of period was not working correctly. 7. Fix reading and writing of ISIS sketch files. These are binary files and must use floats not doubles. Change to universal double prcision broke these. HyperChem 8.00 Professional: An update to HyperChem 7.52 Professional ===================================================================== Known Problems (1) VISTA ONLY - Microsoft no longer supports the help engine that HyperChem uses for its help capability and thus does not include it with Vista. It can, however, be downloaded for Microsoft. Without this download Help does not function on Vista machines. The file to down load is WinHlp32.exe from www.microsoft.com/downloads - search for winhlp32.exe. Network administrators may wish to explore the winhlp32.exe issues further at support.microsoft.com/kb/917607. The warning about macros can be eliminated with information described there. (2) VISTA ONLY - Some graphics cards still do not have great vista drivers. If using Vista be sure you have a recent driver from the card manufacturer. A problem has been seen on Intel Mobile ggraphics involving drawing with "sticks". This was solved by a newer driver on other machines. (3) Some time the Particle-in-a-box seems to appear when unasked. A simple File/New will eliminate this. (4) Some graphics cards don't show annotations properly. Need to use a better graphics card or driver. -------------------------------------------------------------------- Changes in HyperChem 8.0 * double precision everywhere * geometries (PLANE to PLANE, etc.) * Substituents (Methyl, Amide, etc.) * color of drawing icons, etc. * add c,n,o to toolbar * using periodic table easier (focus is at main window) * improvements to printing (hdc rendering) * rendering of POINT, LINE, and PLANE * Calculation of Entropies, Free Energies, and Heat Capacities. * Calculation of zero point vibrational energy * Better integration of Temperature into Program * Calculation of Particle-in-Box energies and wavefunctions * undo and redo added * Recent file List Added * Modelbuilder button on toolbar * CI made clearer by being separated from Single Point * fixes for Vista * Added batch for native * Third-party Interfaces - interctive, batch, and input only * added line width envelope for IR and UV spectra * added named selections for fixed and quantum * made selection of surface renderings better behaved * vibrations for molecular mechanics * calculation or rate constants * calculation of equilibrium constants * expanded use of MP2 * imposed electric fields for molecular mechanics * better clarification and ands use of units (kcal/mol, etc) Changes in HyperChem 7.52 FUNCTIONALITY CHANGES * Enhanced smoothness of secondary structure rendering. The display of secondary structures has better resolution particularly for highly-curved backbones. * Beta Sheet displays now include an arrow showing N to C direction. * Stereo display of molecules has returned with enhanced options. This was temporarily lost in going to OpenGL rendering but is now available again. Options for creating hard copy stereo images are particularly improved. * Transparent isosurfaces. These were missing in the first OpenGL versions but have returned with OpenGL quality. * Specific secondary structures, such as "Helix4", can now be selected. Previously only "All Helices" was available. * Secondary structures can now be interactively selected by explicitly clicking on them with the mouse. * When all atoms are hidden it now chooses a box for isosurface computation that includes the size of the whole molecule whereas before the box was only chosen based on visible atoms. * New scripting of dot surfaces - apply-dots and hide-dots. * Thick line drawing applied to bond drawing no longer applies to ...
dusia_ziom