I still haven't managed to compile a working versin of Nwchem 6.1 on Debian 64 bit regardless of whether I'm using mpich or openmpi....

A new version of gnuplot doesn't happen very often, and this one has an interesting added feature in terms of support for using braces i...

EDIT 18 May 2012:  Compiling nwchem 6.1 with internal libs on debian:  http://verahill.blogspot.com.au/2012/05/compiling-nwchem-61-with-in...

This guide was heavily modified on 13/03/2012 to remove the need for sudo/root privileges. Not all flavours of linux are equal. I've a...

I've always been a Debian man, but for various reasons I need to be able to compile various scientific packages on a HPC running  ROCKS ...

EDIT 18 May 2012:  It's now been solved on 64 bit as well Compiling nwchem 6.1 with internal libs on debian:  http://verahill.blogspo...

* First browse through this tutorial. * I'm not an expert at GROMACS -- I'm writing this up as I am learning myself. Use what I sh...

To compile gromacs without GPU support (and that's probably what you should do) look here: http://verahill.blogspot.com.au/2012/05/grom...

I'm new to GROMACS, so don't follow what I've done blindly. To get started you need a .top and a .gro file. The .gro file is ...