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....
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Showing posts with label science. Show all posts
Showing posts with label science. Show all posts
110. Compiling, installing Gnuplot 4.6 on Debian
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...
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105. Nwchem 6.1 with openmpi on ROCKS 5.4.3/CentOS 5.6
EDIT 18 May 2012: Compiling nwchem 6.1 with internal libs on debian: http://verahill.blogspot.com.au/2012/05/compiling-nwchem-61-with-inte...
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104. Building gromacs with fftw3 and openmpi on ROCKS 5.4.3/CentOS
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 alw...
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103. Building nwchem 6.0 on Rocks 5.4.3/CentOS
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 ...
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74. Building nwchem 6.1 on debian testing 32 bit only
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.blogspot.c...
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56. Gromacs -- setting up and running energy minimisation of methanol in water. Using itp files
* 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 sho...
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54. Compiling GROMACS with GPU support using OpenMM (OpenMM 4.0 source or 3.1.1 Linux 64 binaries) on debian testing
To compile gromacs without GPU support (and that's probably what you should do) look here: http://verahill.blogspot.com.au/2012/05/groma...
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53. GROMACS -- carbon dioxide in water. Example
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 no...
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