Difference between revisions of "Rizzo Lab Information and Tutorials"

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(→‎Molecular Dynamics)
(→‎error analysis)
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[http://www.ams.sunysb.edu/~tbalius/NamdandDockonNYBlue.pdf NAMD and DOCK on BlueGene ]
 
[http://www.ams.sunysb.edu/~tbalius/NamdandDockonNYBlue.pdf NAMD and DOCK on BlueGene ]
 
===error analysis===
 
===error analysis===
−
Blocked Standard error of the Mean
+
[Blocked Standard Error of the Mean]
  
 
== Monte Carlo ==
 
== Monte Carlo ==

Revision as of 14:00, 19 October 2010

Visualization Software

Basic Linux Tools

Unix vi sed - Stream Editor in Unix
Stupid awk tricks Ways to remove the first line PBS Queue
gdb (GNU Debugger) Common Errors - ctrl M C Shell Scripting
Unix find Which Unix Distribution? rsync
MPICH Secure Shell (ssh)

DOCKing

DOCK Tutorials Testset Protocols Scoring Functions Sampling Methods
ZINC Database Installing DOCK Optimize Polar Hydrogens Virtual Screening Protocol
Sphere Generation

Molecular Dynamics

AMBER Tutorials AMBER TI Tutorials AMBER tricks
NAMD tutorial NAMD Amber inputs
ptraj

NAMD and DOCK on BlueGene

error analysis

[Blocked Standard Error of the Mean]

Monte Carlo

Analysis Tools

Databases

BlueGene

Setup ssh tunnel to NYBlue fen Get time estimate for free blocks Get Job ids to use for llcancel
Submitting BlueGene Jobs Compiling Applications for BG/L LoadLeveler Chain Jobs
scp files from cluster to NYBlue Get time for job completion

Conversion between file types

Setting up accounts

Getting a BNL Account Activating your Seawulf Account Rotation students Wiki

Miscellaneous

X-Win32 CVS Commands Ethernet Cables Sequence alignment
Visiting BNL Making images for publication Lab-designed code and programs Server Administration
Amber on Seawulf (compilation) Cluster compilations NAMD on Seawulf Dell 5110cn Printer

Insurance

Research Foundation

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