Schrodinger suite 2015-3
2015-3 version has been released. OPLS3 is the default FF now as it was expected.
Maestro Graphical Interface
Optionally generate SMARTS patterns including stereochemistry annotations [ 2015-3 ]
OPLS3 Force Field
OPLS3 is now the default force field for most applications [ 2015-3 ]New and improved protein force field [ 2015-3 ]New and improved nucleic acid force field [ 2015-3 ]Improved electrostatics using virtual site-based charges [ 2015-3 ]Benefits aryl heterocycles and halogen hydrogen bondsSupported by Desmond and FEP+
Force Field Builder
Added macrocycle support [ 2015-3 ]
Ligand Preparation and Conformation Generation
OPLS3 force field used by default [ 2015-3 ]Improved heterocycle protonation states [ 2015-3 ]
Empirical and QM-based pKa Prediction
Epik is 2x faster and uses 50% less memory [ 2015-3 ]
Covalent Ligand Docking
OPLS3 force field used by default [ 2015-3 ]Custom reaction repository available at www.schrodinger.com/CovDock/Covalent-Reactions-Repository [ 2015-3 ]Perform multiple reactions in one docking run (command line only) [ 2015-3 ]Use Glide positional, H-bond and torsional constraints in docking experiments (command line only) [ 2015-3 ]
Ligand Docking
OPLS3 force field used by default in SP and XP modes [ 2015-3 ]
Induced Fit Docking
OPLS3 force field used by default [ 2015-3 ]
Shape Screening
2x faster atom or pharmacophore-based screening [ 2015-3 ]20% faster pure shape screening [ 2015-3 ]
Molecular Dynamics
Perform free energy perturbations with new Ligand FEP interface (academic users only) [ 2015-3 ]Allows users to set up and run a single Free Energy Perturbation between two ligandsRun calculations on CPUs or GPUsViparr support for Charmm36 protein parameters [ 2015-3 ]
Quantum Mechanics
Added support for 13 long-range-corrected (LRC) DFT functionals [ 2015-3 ]Employ M08-HX and M08-SO DFT functionals [ 2015-3 ]Easily search for text in Jaguar log files from Project Table text viewer [ 2015-3 ]Improved robustness of scans with constraints [ 2015-3 ]Improved robustness of Intrinsic Reaction Coordinate (IRC) calculations [ 2015-3 ]Apply scalar relativistic zeroth-order regular approximation (ZORA) in single point calculations [ 2015-3 ]
Protein Refinement
OPLS3 force field used by default [ 2015-3 ]
Protein X-Ray Refinement
Optionally restrict charge state for specified residues in polish script [ 2015-3 ]Improved maps generated from coordinates with ANISOU records [ 2015-3 ]Improve refined structures of planar groups [ 2015-3 ]
Workflows & Pipelining
Compatible with the latest version of KNIME (v2.12.0) [ 2015-3 ]OPLS3 force field supported across Schrцdinger nodes [ 2015-3 ]Improved distribution of calculations [ 2015-3 ]New Rotate all and Protein Structure Alignment nodes [ 2015-3 ]Drag-and-drop a Fasta or Smiles file into the Workspace creates a configured Molecule reader node [ 2015-3 ]
https://mega.nz/#F!uEkzAYTA!
Password unrar: darkvn
wtscrystal 发表于 2015-11-29 21:09
你这个Decryption key.rar只是解开安装包用得着，安装后本身并不能用， 后来者请看： http://www.dxy.cn/bb ...
Schrodinger Suites 2015-2链接已经取消。能否再次共享？多谢 darkvn 发表于 2015-10-26 20:32
亲爱的 laoman
我看到你的私人信息，但我不能送你了。我得到一个错误“抱歉，您目前还不能使用发送短消息功 ...
哈，那是因为新用户等级不够吧~
whatever，感谢您的分享~ 你这个Decryption key.rar只是解开安装包用得着，安装后本身并不能用， 后来者请看： http://www.dxy.cn/bbs/topic/32176430， 绝对可以用的版本！！！！！！！！！！ 打开来提示无效的文件链接，被删除了吧 翻墙0day找网盘下就是了 laoman 发表于 2015-10-26 08:22
打开来提示无效的文件链接，被删除了吧
各个环节都很好，我没有任何问题。 亲爱的 laoman
我看到你的私人信息，但我不能送你了。我得到一个错误“抱歉，您目前还不能使用发送短消息功能”
darkvn 发表于 2015-10-26 19:50
各个环节都很好，我没有任何问题。
搞定了，原来是我理解错了…… 不知道，为啥显示是无效文件 laoman 发表于 2015-10-27 09:09
哈，那是因为新用户等级不够吧~
whatever，感谢您的分享~
只是个安装包吧 greatzdl 发表于 2015-10-27 12:24
只是个安装包吧
没什么用，我又无法使用。装了也是白占空间。