Blog

Posts

Apr 30, 2023
Which companies it makes sense to work for
Dec 25, 2022
Christmas Special
Nov 4, 2022
European Winter Schedule
Jul 3, 2021
In Support of Tests Coverage
Nov 7, 2020
Lessons learned refactoring Pulumi programs
Oct 29, 2020
Deploying a Create React App to AWS with Pulumi (part III)
Aug 29, 2020
Deploying a Create React App to AWS with Pulumi (part II)
Jul 29, 2020
Deploying a Create React App to AWS with Pulumi
Mar 13, 2020
Rescuing a decade old scientfic database
Dec 26, 2019
Escape from the Blogger Alcatraz
Aug 24, 2019
Look who's back
Dec 12, 2016
Cool pandas hack - get random rows in a multi-column dataframe
Nov 6, 2016
Example slurm cluster on your laptop (multiple VMs via vagrant)
Oct 1, 2016
Making DESMOND easier to run on a cluster
Sep 23, 2016
What was that password again?
Sep 22, 2016
Benchmarking GROMACS – 2 Quick Questions
Sep 15, 2016
Pharma, You're Not a Good Place to Go
Jun 4, 2016
VNC Connect from Mac OSX El Capitan to Ubuntu Linux
Jun 4, 2016
Testing Modern Symfony Apps
Jun 3, 2016
Gromacs 5.x on TITAN Cray machine
Apr 23, 2016
Symfony cumulative ACL isGranted
Mar 16, 2016
Force-field parametrization, multiple birds with multiple stones – with REST2
Mar 2, 2016
Modeller - quick start, filling loops in the DUDE protein receptor structures
Mar 2, 2016
React/Redux first contact - it's not that different at all, a pocket guide for ex-PHP dev
Feb 5, 2016
M(e)LT build for SC2
Jan 28, 2016
gromacs and plumed2 with intel compilers
Dec 16, 2015
Native contact (Q) biasing in GROMACS and plumed2
Dec 6, 2015
Scripting paramchem.org access
Nov 17, 2015
Feeling the burn: DPPC lipid CHARMM36 with gromacs
Aug 14, 2015
Publication-quality matplotlib figures
Aug 5, 2015
Merge force-fields in gromacs
Jul 22, 2015
Using gdb with gromacs
Jun 13, 2015
Gromacs games
Feb 16, 2015
React.js -- edit and delete comments in CommentBox
Feb 5, 2015
Compile plumed 2 with gromacs 4.6 on ubuntu 14.04
Feb 3, 2015
gromacs 5.0 - first look
Nov 19, 2014
Performance of a popular docking code
Nov 6, 2014
SDF to Excel file, in an automated fashion
Oct 22, 2014
Measuring the performance of ligand-based methods
Sep 18, 2014
Adding a simple cuda library to RDKit
Aug 28, 2014
ROCS-like shape overlap in rdkit
Aug 25, 2014
Conformer generation
Aug 7, 2014
Make a molecule dissapear in gromacs
Aug 4, 2014
High-frequency lunch booking
Aug 2, 2014
Acetylated lysine and negatively charged cysteine for CHARMM protein force-field
Jan 18, 2014
Measuring docking code performance
Jun 16, 2013
Deposit Silicos-it Shape-it as an Ubuntu 12.04 package in a personal PPA
May 31, 2013
Build Desmond-3.4.0.2 on Ubuntu 12.04 64-bit
May 27, 2013
Wrapping openbabel in python - using cython
May 13, 2013
Wrapping openbabel in python - accessing C++ via boost with setup.py
May 11, 2013
Silicos shape-it as a free alternative to OpenEye ROCS?
Apr 13, 2013
Benchmarking molecular fingerprints
Oct 3, 2012
Do the quarterly results add up to the yearly ones -- sanity check for WIG20
Sep 30, 2012
How close are the quaterly reported results to the yearly ones (for KGHM)
Sep 26, 2012
Pushing with python analysis of WIG
Aug 26, 2012
Python analysis of WIG
Aug 26, 2012
Electorostatics artifacs in water simulations