Protocol BCKDHA MD
From Bioinformatikpedia
Contents
This Protocol show how to analyse the data from molecular dynamics simulation
A brief check of results
To verified that the simulations finished properly we first use the command
gmxcheck -f wt.xtc
Quality assurance
Energy calculations
To calculate the different energies we used the command:
g_energy -f wtMD.edr -o energy.xvg
After submitting this command we had to choose the energy which should calculated.
- Pressure: 13
- Temperature: 12
- Potential: 9
- Total Energy: 11
