生物分子模拟论坛

 找回密码
 我想注册

QQ登录

只需一步,快速开始

扫一扫,访问微社区

查看: 4896|回复: 19

[Schrodinger] Schrodinger suite 2015-3

[复制链接]
发表于 2015-10-26 00:16:32 | 显示全部楼层 |阅读模式

马上注册,结交更多好友,下载更多分子模拟资源。

您需要 登录 才可以下载或查看,没有帐号?我想注册

x

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 bonds
Supported 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 ligands
Run calculations on CPUs or GPUs
Viparr 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

2015-10-25_231210.png

Decryption key.rar

104 Bytes, 下载次数: 251

售价: 2 金币  [记录]

发表于 2015-12-12 12:27:52 | 显示全部楼层
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
发表于 2015-10-27 09:09:59 | 显示全部楼层
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~
发表于 2015-11-29 21:09:48 | 显示全部楼层
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!!!!!!!!!!
发表于 2015-10-26 08:22:08 | 显示全部楼层
打开来提示无效的文件链接,被删除了吧
发表于 2015-10-26 09:03:39 | 显示全部楼层
翻墙0day找网盘下就是了
 楼主| 发表于 2015-10-26 19:50:35 | 显示全部楼层
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。
 楼主| 发表于 2015-10-26 20:32:50 | 显示全部楼层
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”
发表于 2015-10-26 20:38:38 | 显示全部楼层
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……
发表于 2015-10-27 12:07:24 | 显示全部楼层
不知道,为啥显示是无效文件
发表于 2015-10-27 12:24:44 | 显示全部楼层
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
发表于 2015-10-27 14:18:57 | 显示全部楼层

没什么用,我又无法使用。装了也是白占空间。
您需要登录后才可以回帖 登录 | 我想注册

本版积分规则

QQ|分迪科技|小黑屋|手机版|Archiver|生物分子模拟论坛 ( 蜀ICP备14009200号-3

GMT+8, 2018-9-23 00:51 , Processed in 0.212280 second(s), 32 queries .

Powered by Discuz! X3.3

© 2001-2017 Comsenz Inc.

快速回复 返回顶部 返回列表