![]() ![]() ![]() It additionally allows to skip the adjustment of protonation states by setting the pH parameter to -1. Improved experiment: 'Neutralization' considers dative bonds to metal ions to improve the pKa prediction results and avoid incorrect protonation states. ![]() Improved command: 'LoadMDCrd' accepts a new 'readCell' parameter to define if the trajectory file contains a cell dimension that should be read or not. Fixed an issue if a supplied ligand was outside the coordinate system range of a PDBQT file. ![]() Improved virtual screening with AutoDock: YASARA no longer needs to copy the maps to the local working directory, and they are selectively generated as new ligands with new atom types are screened. New version 1.2.5 of AutoDock VINA is now included in YASARA. If your access to updates has expired, visit for solutions. New download location for PDB files, since the RCSB unfortunately removed the old location on September 22, 2023, instead of simply redirecting it. Note that Apple now requires the 'YASARA.app/yasara' folder to be moved to 'YASARA.app/Contents/yasara'. the CPU-only DHFR benchmark result on a MacBook Air M1 (8 cores) from 2020 increases from 75 ns/day to 125 ns/day. Compared to Rosetta 2, performance can increase by over 50%, e.g. The first supported ARM CPU is Apple Silicon in MacOS, you will now receive universal binaries by default, unless you choose your CPU model. MD simulations, surfaces, fast fourier transforms and molecular graphics. New highlight: YASARA has been ported to ARM 64bit CPUs, 340000 lines of highly optimized assembly code are at your service to accelerate all kinds of modeling tasks, e.g. You may have to press the Reload button in your browser. The list below only contains new features and major bug fixes since theįirst publically available release (3.9.1), smallĬhanges are not included. Here you can check which improvements to expect List of new features up to version 23.9.29 ![]()
0 Comments
Leave a Reply. |
Details
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |