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Schrodinger 2015-1 released

已有 3741 次阅读 2015-2-11 21:32 |个人分类:Linux相关|系统分类:科研笔记

From http://www.schrodinger.com


New features:


Molecular Dynamics

New mixed all-atom/coarse grain (AACG) capability (command line only) [ 2015-1 ]

  • Enables more rapid simulation of proteins in water and membranes

  • Protein-ligand pocket detection with AACG pocket_finde

Maestro Graphical Interface

  • Improved automatic job names [ 2015-1 ]

  • Date and time modified are now displayed in a more user-friendly format [ 2015-1 ]

Ligand Docking

  • Increased ligand size limits to 500 atoms or 100 rotatable bonds [ 2015-1 ]

  • Glide now automatically determines when to run the Peptide Docking protocol, based on the inclusion of a peptide model [ 2015-1 ]

  • Reduced the memory usage of the glide_sort utility [ 2015-1 ]

Covalent Ligand Docking

  • More intuitive GUI for setting up reactions and running docking experiments [ 2015-1 ]

  • Added support for Glide core constraints [ 2015-1 ]

Quantum Mechanics

  • Optionally improve robustness of geometry optimizations by switching to analytical calculations as optimizations converge [ 2015-1 ]

  • More sophisticated automatic job naming incorporates the selected method, basis set, and type of calculation [ 2015-1 ]

Workflows & Pipelining

  • Includes the latest version of KNIME (v2.11.0) [ 2015-1 ]

  • KNIME-Maestro Connector improvements replace the Run Maestro 1:1 metanode [ 2015-1 ]

  • New Conformer Cluster node [ 2015-1 ]

  • The Workflow List node can be run on a selected workflow group [ 2015-1 ]




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