![]() ![]() Added cleanup='nphs_lps_waters' to AD4ReceptorPreparation to handle DNA's which otherwise was failing because the default was cleanup='nphs_lps_waters_nonstdres'. If input macromolecule contains non-standard residues, such as in the case of 1hsg, users can now select what to do with non-standard residues as shown in the GUI below: Implemented a new GUI for non-standard residues (HETATM) when making macromolecule pdbqt, available through Make Macromolecule menu. This was previously read-only and users could change it only by using handles of BoxWidget. You can now explicitly set search box dimensions. The later displays only intramolecular hydrogen bonding, while former shows intermolecular hydrogen bonding between all molecules in PyRx (unless there is only one molecule in 3D Scene, in which case we show intramolecular hydrogen bonding for that molecule). ![]() Users can now click on icon on the toolbar or right-click on a molecule and select Display > Hydrogen Bonds. Implemented hydrogen bond visualization ( 3). By default, PyRx sets it to the number of available CPUs minus one, or just one if there is only one CPU available. ![]() Please use Edit > Preferences and enter Available CPUs to specify this number. Vina Wizard is now using the number of CPUs (-cpu option). The following are new features and bug fixes implemented for 0.9 release: We are pleased to announce the release of PyRx 0.9. ![]()
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