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Important Matters
Important Matters
2:53 AM
4
Q: Have I missed something? "Aluminum is even simpler than Silicon: one atom per unit cell in a fcc lattic"?

an offer can't refuseIn this tutorial page 17, it says: "Aluminum is even simpler than Silicon: one atom per unit cell in a fcc lattic". If it is FCC, then it should be the same as Silicon, two atoms per unit cell, ibrav=2.

quantum-espresso crystallography
 
 
14 hours later…
Important Matters
Important Matters
4:54 PM
3
Q: Restrain a protein to be helical in an MD simulation

Roshan ShresthaI have a very small part of a protein that is supposed to be helical. However, in molecular dynamics simulation, it unfolds and gets into extended conformation. Is there any way I can force it to stay helical by applying any restraints, or any other biases? Thanks.

molecular-dynamics molecular-modeling gromacs proteins protein-folding
 

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