Difference between revisions of "Molecular Dynamics Simulation of ARSA"

From Bioinformatikpedia
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=== LRZ-runs with gromacs ===
 
=== LRZ-runs with gromacs ===
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To run gromacs on the LRZ-cluster we used the following config-file: (TODO: include working config-file)
   
 
[[Category : Metachromatic_Leukodystrophy]]
 
[[Category : Metachromatic_Leukodystrophy]]

Revision as of 16:57, 14 August 2011

Preparation

To prepare the pdb-structure for th molecular dynamics simulation we did all steps mentioned in the task-description and also did 5 rounds of minimization with minimise.

local preparation with gromacs

To prepare the structure for the long minimization-runs we wrote two scripts. (TODO: include scripts from virtualBox)

LRZ-runs with gromacs

To run gromacs on the LRZ-cluster we used the following config-file: (TODO: include working config-file)