Molecular Dynamics Simulations HEXA

Run the MD simulation

Here we want to give a receipt for how to analyse the MD simulation result as we did it in our section.

• check the trajectory

First of all we checked the trajectory, to see if our simulation finished successfully and the file is not corrupted.

gmxcheck -f traj.xtc

Detailed results

• [Wildtype]
• [Mutation 436]
• [Mutation 485]