Showing posts with label crosspost. Show all posts
Showing posts with label crosspost. Show all posts

Thursday, December 1, 2011

Reinventing Discovery: Practical steps toward open science

What can you do if you're a scientist?

I recently finished reading Michael Nielsen's book Reinventing Discovery.  This is not another review of the book (there are many: Google it).  I'll just say it is a well written book on a very important topic, so go buy it now.

Towards the end of the book there is a section entitled "Practical steps toward open science" and one subsection is about what you can do if you're a scientist.  There are some good suggestions, some of which I'd like to expand on here, and I'd like to add some new suggestions as well.  The suggestions are roughly ordered in increasing effort (though not necessarily impact!), together with my own examples (where applicable).

Read the rest of the post over at Proteins and Wave Functions

"Missing" MOPAC parameters

A long, long time ago in a land far, far away I implemented MNDO, AM1, and PM3 in GAMESS.  This was done by taking chunks of code from MOPAC that contained contained the parameters, integral code, and Fock matrix builder.  In doing so, I never noticed that the parameter file contained more parameters than where published in the papers describing the method.  This conundrum came back to haunt us recently as we're trying to implement PM6.

Read the rest of the post over at Proteins and Wave Functions