4
votes
Accepted
Restrain a protein to be helical in an MD simulation
The general method is to constrain the CA atoms of the protein while you are equilibrating the structure. You can do this in gromacs by creating a posres.itp file that has all the CA atoms, and then ...
- 3,862
4
votes
Restrain a protein to be helical in an MD simulation
Applying restraints to keep a specific secondary structure is common/mandatory when using coarse grained force fields for MD simulations, try searching for simulations with the MARTINI force field.
- 1,766
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