NAMD can use the beta coloumn of the PDB file to do the Constraints and Restraints calculation.
But the SMD use the beta column to specify which atom is fixed, and occupancy column for the SMD atoms.
SMD output
SMD prints out the timestep, current position of the Center of Mass of the restrained atoms and the current force applied to the center of mass (pN).
Subscribe to:
Post Comments (Atom)
No comments:
Post a Comment