Proteins and Wave Functions

Science in the open

Pages

  • Home
  • Teaching and Traveling
  • Bachelor Projects

Thursday, May 19, 2011

Peer instruction: radial distribution function

Another post on peer instruction over at Molecular Modeling Basics
Posted by Jan Jensen at 13:30
Email ThisBlogThis!Share to XShare to FacebookShare to Pinterest
Labels: DGU, peer instruction, Posts from other blogs, teaching
Newer Post Older Post Home

Jan's twitter feed

Tweets by @janhjensen

About the blog

News and views on computational chemistry from the Center for Computational Molecular Sciences at the University of Copenhagen

Blogs by COMS members

  • Molecular Electromagnetism - A CompChem Approach
    Erratum to (9.57) -
    2 years ago
  • QMVIEWS
    Shame on Science - In 2015 I wrote about Cas9 stuff: http://qmviews.blogspot.com/2015/09/literature-004-jinek-et-al-elife-2013.html In the last part, I mentioned very early e...
    5 years ago
  • Molecular Modeling Basics
    Computational Chemistry Highlight: September issue - The September issue of Computational Chemistry Highlights is out. CCH is an overlay journal that identifies the most important papers in computational and ...
    6 years ago
  • Science. Shared. Data.
    Generate CUBE files in GAMESS - GAMESS can generate CUBE files of various computable properties so you can visualize the results in programs like Avogadro or GaussView. Here, I'll show h...
    8 years ago
  • Computer and Chemistry
    Setting up a computational cluster (HPC), part 2 - Now that we can easily provide DHCP, DNS and TFTP and a debian image for all the nodes, we want to make it easy to maintain the cluster and setup user mana...
    9 years ago
  • Computational Biochemistry
    Slides from my PhD defence - https://dl.dropboxusercontent.com/u/17435887/talks_and_posters/phd-def.pdf
    10 years ago
  • Python in Chemistry
    Howto figure out whether two lists have any elements in common - While working with FragIt I had to figure out whether two lists had some elements in common (it does not matter which!) and I came up with the following pi...
    11 years ago
  • CentOS n00b
    Compiling BOOST with custom GCC location - Compiling BOOST on our shared cluster running CentOS 5 is always a pain in the neck. The default GCC version is 4.1, so compiling programs with just the de...
    11 years ago
  • Simply P450s
    Your first talk at a conference - Here follows my personal view (ramblings) on how a first talk at an international conference can be, and what you can do to make the best out of it. This i...
    11 years ago

Subscribe via email

Enter your email address:

Delivered by FeedBurner

Subscribe To PAWF

Posts
Atom
Posts
Comments
Atom
Comments

Popular Posts

  • Selecting full residues within a certain distance of another residue or atom in PyMOL
  • Reviews of Casper's second PLoS ONE submission
  • Writing an impact neutral review
  • xyz2mol: converting an xyz file to an RDKit mol object
  • Conformational search for the global minimum
  • Microstates, macrostates, and the Boltzmann distribution
  • Where am I sending my next paper and why?
  • Entropy and degeneracy: the equation no one tells you about but everyone uses
  • Computing Graph Edit Distance between two molecules using RDKit and Networkx
  • Mapping atoms to reactants in products made with reaction SMARTS

Labels

  • adiabatic mapping (1)
  • arXiv (14)
  • Basis Set (1)
  • beta-lactamase (1)
  • BioFET (4)
  • BioFET-SIM (7)
  • blog (1)
  • blogging (2)
  • Calendar (1)
  • CASPT2 (1)
  • CASSCF (1)
  • chemical shifts (2)
  • cheminformatics (11)
  • ChemShell (1)
  • chorismate (2)
  • chorismate mutase (2)
  • classical simulation (1)
  • code snippets blog blogger python fortran c cpp cplusplus c++ syntax highlighter craftyfella pre (1)
  • communicating science (8)
  • Computational Chemistry (5)
  • computational chemistry highlights (3)
  • COMS (2)
  • conferences (6)
  • courses (1)
  • cytochrome P450cam (1)
  • data analysis (1)
  • defence (1)
  • DGU (28)
  • Dismutase (1)
  • efmo (19)
  • enzyme (2)
  • enzyme redesign (3)
  • exercises (1)
  • FMO (2)
  • fragit (4)
  • fragmentation (4)
  • Frozen Bond (1)
  • funding (2)
  • gamess (3)
  • guides (3)
  • HDCL (1)
  • histogram (1)
  • Hückel (2)
  • hyperref (1)
  • inspiration (1)
  • interesting paper (4)
  • iPad (5)
  • Java (1)
  • jmol (2)
  • Journals (3)
  • jsmol (1)
  • KDE (1)
  • kernel density estimate (1)
  • latex (1)
  • manuscript (2)
  • math (1)
  • MC sampling (2)
  • MD (1)
  • MM (1)
  • MolCalc (2)
  • molecular dynamics (4)
  • MOOC (2)
  • mopac (3)
  • mp2 (2)
  • mutagenesis (1)
  • news (8)
  • NMR (10)
  • non-experts (5)
  • note to self (5)
  • oniom (1)
  • open access (40)
  • open positions (12)
  • open science (35)
  • Optimization techniques (4)
  • orthogonal (1)
  • orthonormal (1)
  • papers (12)
  • pcm (4)
  • peer instruction (16)
  • peerj (9)
  • pen- and screencasts for teaching (15)
  • phd job opening (1)
  • pka (15)
  • plos one (41)
  • pm6 (1)
  • Posts from other blogs (7)
  • presentations (16)
  • programming (1)
  • programs (2)
  • project status (1)
  • propka (3)
  • proposals (4)
  • Protein G (1)
  • PyMOL (2)
  • PyRosetta (3)
  • python (10)
  • QM (2)
  • QM/MM (12)
  • RDKit (8)
  • reviews (32)
  • revised (1)
  • rhf (1)
  • Ryde (2)
  • sarcasm (2)
  • semiempirical (9)
  • Seminars (4)
  • statistical mechanics (17)
  • statistics (1)
  • Superoxide (1)
  • symmetry (1)
  • teaching (52)
  • text editing (1)
  • thermodynamics (3)
  • thesis (1)
  • tools (1)
  • twiter (1)
  • vector (1)
  • WATOC (9)
  • WIREs Comput Mol Sci (1)

Blog Archive

  • ►  2023 (1)
    • ►  January (1)
  • ►  2022 (1)
    • ►  January (1)
  • ►  2021 (2)
    • ►  March (1)
    • ►  January (1)
  • ►  2020 (6)
    • ►  December (1)
    • ►  November (1)
    • ►  October (1)
    • ►  June (1)
    • ►  January (2)
  • ►  2019 (12)
    • ►  August (1)
    • ►  July (1)
    • ►  June (4)
    • ►  February (1)
    • ►  January (5)
  • ►  2018 (23)
    • ►  November (1)
    • ►  October (1)
    • ►  September (2)
    • ►  August (1)
    • ►  July (5)
    • ►  March (4)
    • ►  February (4)
    • ►  January (5)
  • ►  2017 (24)
    • ►  December (3)
    • ►  November (2)
    • ►  September (1)
    • ►  August (1)
    • ►  July (1)
    • ►  May (4)
    • ►  April (2)
    • ►  February (3)
    • ►  January (7)
  • ►  2016 (30)
    • ►  December (1)
    • ►  November (5)
    • ►  October (2)
    • ►  September (2)
    • ►  August (4)
    • ►  July (3)
    • ►  June (2)
    • ►  May (2)
    • ►  April (4)
    • ►  March (3)
    • ►  January (2)
  • ►  2015 (37)
    • ►  December (2)
    • ►  November (2)
    • ►  October (2)
    • ►  September (3)
    • ►  August (4)
    • ►  July (2)
    • ►  May (4)
    • ►  April (3)
    • ►  March (7)
    • ►  February (3)
    • ►  January (5)
  • ►  2014 (39)
    • ►  December (2)
    • ►  November (4)
    • ►  October (1)
    • ►  September (1)
    • ►  July (4)
    • ►  June (7)
    • ►  May (3)
    • ►  April (2)
    • ►  March (7)
    • ►  February (2)
    • ►  January (6)
  • ►  2013 (72)
    • ►  December (4)
    • ►  November (3)
    • ►  October (2)
    • ►  September (3)
    • ►  August (6)
    • ►  July (4)
    • ►  June (2)
    • ►  May (13)
    • ►  April (9)
    • ►  March (6)
    • ►  February (6)
    • ►  January (14)
  • ►  2012 (96)
    • ►  December (11)
    • ►  November (6)
    • ►  October (5)
    • ►  September (6)
    • ►  August (10)
    • ►  July (4)
    • ►  June (8)
    • ►  May (12)
    • ►  April (6)
    • ►  March (7)
    • ►  February (11)
    • ►  January (10)
  • ▼  2011 (87)
    • ►  December (6)
    • ►  November (3)
    • ►  October (3)
    • ►  September (5)
    • ►  August (4)
    • ►  July (13)
    • ►  June (1)
    • ▼  May (7)
      • Outline Jan's edu-seminar: Using simulation and vi...
      • Peer instruction: radial distribution function
      • Peer instruction: entropy
      • Peer instruction in MolStat
      • Peer instruction without clickers
      • The importance of being indexed
      • Creating interactive chemistry ebooks
    • ►  April (2)
    • ►  March (19)
    • ►  February (20)
    • ►  January (4)

Interesting blogs

  • Henry Rzepa
    Data Discovery: A pick-n-mix library of useful FAIR Data searches – and a call for new search suggestions. - With AI and Machine learning needing data in abundance, interest in data discovery is intense. However, this type of discovery is somewhat different from...
    11 hours ago
  • Computational Chemistry Highlights
    Lifelong Machine Learning Potentials - Marco Eckhoff and Markus Reiher (2023) Highlighted by Jan Jensen While machine learning potentials (MLPs) can give you DFT accuracy at FF costs, they als...
    3 weeks ago
  • Chemical Quantum Images
    Post-Doc Position on the Dynamics of High-Energy Materials at Loughborough University, UK - Applications are invited for a postdoctoral research associate position in computational chemistry at Loughborough University. This is a DSTL funded posi...
    1 year ago
  • Noel O'Blog
    Post-hoc correction of generated representations - The performance of generative models based on SMILES is much improved compared to the early days when only 5-20% of the SMILES generated would be conside...
    2 years ago
  • Computational Organic Chemistry
    dJ-DP4 and iJ-DP4: including coupling constants - I have written quite a number of posts on using quantum mechanics computations to predict NMR spectra that can aid in identifying chemical structure. Perha...
    5 years ago

Our Software

  • PROPKA GUI
  • BioFET-SIM webserver
  • BioFET-SIM App
  • PROPKA webserver
  • FragIt
  • Molecule Calculator

Links

  • Center for Computational Molecular Sciences
  • Jan's friendfeed
  • Seminars + News

Followers
Powered by Blogger.