Here's a list over simple fixes and tasks in Debian that I've been running into the past few weeks. I'll be adding to it over ti...
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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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55. Building/compiling OpenMM4.0 from source on debian testing
Pre-requisites: sudo apt-get install swig doxygen openjdk-7-jdk Also, patience...the build can be temperamental. However, go through the ste...
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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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