科学网

 找回密码
  注册
搜索
热搜: 科学 论文
搜索
分享 crazy speaker
袁曙光 2012-5-23 14:43
crazy speaker
2096 次阅读|没有评论
分享 useful hot key for Qtiplot
袁曙光 2012-4-27 01:42
http://soft.proindependent.com The Graph Menu This menu is only active (visible) when a graph window is selected. Graph - Add/Remove Curves... ( Alt-C ) Opens the Add/Remove Curves... dialog , allowing easy addition or removal of curves from the active pl ...
个人分类: 好文转载|3455 次阅读|没有评论
分享 compile gromacs GPU version from source code
热度 1 袁曙光 2012-4-24 14:37
1. download source code: git clone git://git.gromacs.org/gromacs.git 2. install openMM and CUDA library into /soft/gromacs-gpu/openmm (download from https://simtk.org/project/xml/downloads.xml?group_id=506 ) /soft/gromacs-gpu/cuda configuring .cshrc as following etenv OPENMM_ROOT_DIR /soft/o ...
4325 次阅读|2 个评论 热度 1
分享 compile Desmond from source code
袁曙光 2012-4-15 22:02
As a highly optimized parallel MD tool, compiled Desmond is around 20-30% faster than the pre-compiled version which is distrubuted in Schrodinger software. here are some steps for how to compile Desmond from source code. 1. download source code from http://www.deshawresearch.com/resources_desmond. ...
个人分类: 科研笔记|4015 次阅读|没有评论
分享 constrain optimization in Gaussion
袁曙光 2012-3-13 02:05
It would be necessary to restrain bond length or dihedral angle when optimizing geometry of ligand to avoid intra-molecular hydrogen bonds and transition state type structures. here is some description of restrain in Gaussian. from http://www.gaussian.com/g_tech/g_ur/k_opt.htm Opt DESCRIPT ...
5049 次阅读|没有评论
分享 Progress of present GPCR structure
袁曙光 2012-3-12 15:15
Progress of present GPCR structure
from stevens.scripps.edu
个人分类: 科研笔记|2486 次阅读|没有评论
分享 [转载]drug design
袁曙光 2011-10-29 01:37
Drug design From Wikipedia, the free encyclopedia Jump to: navigation , search Not to be confused with Designer drug . Drug design , also sometimes referred to as r ...
个人分类: 好文转载|4863 次阅读|没有评论
分享 Tips for Desmond
袁曙光 2011-9-19 10:16
---------------Restrain atoms --------------- restrain = { atom = "asl:(chain.name A) AND (atom.ptype CA)" force_constant = 10.0 } constraining protein CA or backbone is of great use when MD is producing based on homology models. ---------------Extract trajectory ----- ...
个人分类: 科研笔记|3858 次阅读|没有评论
分享 SLI 技术在GPU计算的应用
热度 2 袁曙光 2011-9-8 01:54
最近给实验室的工作站装系统,用了SLES 11 SP1版本。机器本身采用了2块超级强悍的GPU: NVIDIA GTX 590 系统安装之后显卡驱动通常SUSE可以自动根据NVIDIA的安装源安装。奇怪的是,安装完之后一直进不了系统,根据提示应当是驱动配置的问题。 通过YAST查看驱动,SUSE不但安装好了驱动,还将NVIDIA的GPU计算程序也一并装好 ...
个人分类: 科研笔记|4399 次阅读|5 个评论 热度 2
分享 Rosetta parallel installation and job running
袁曙光 2011-8-9 21:05
Installation: A) Install MPI. B) Make sure that the mpi compilers (mpicc?) are in the path visible to SCons; if they don't install to the standard place that the normal user can see, then you can try going into rosetta_source/tools/build and copying th ...
个人分类: 科研笔记|3770 次阅读|没有评论

Archiver|手机版|科学网 ( 京ICP备14006957 )

GMT+8, 2019-8-20 11:44

Powered by ScienceNet.cn

Copyright © 2007- 中国科学报社

返回顶部