Full example

From CHARMM tutorial
Revision as of 20:05, 6 August 2009 by Tim (talk | contribs) (create)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigationJump to search

Fully worked out example with Crambin (PDB ID 1CBN).

Reading in the Crambin structure

Vacuum minimization

Solvation and neutralization

Minimization with PBC

Dynamics: heating

Dynamics: equilibration and production runs

Trajectory Analysis