I have a question about the energy minimization script of Charmm. I want to stop the energy minimization process until some condition is fulfilled, for example the average force is < 2.0E-6 kcal/mol/A. As we can c from the document of Charmm, I can find other constraint, such as TOLENR, TOLGRD, TOLITR and TOLSTP. I want to know what keyword can be used to stop minimization when the average force is < 2.0E-6 kcal/mol/A.
By the way, anyone have any advice on the condition to identify the convergence of energy minimization process. Maybe can give us great help. The system we focus on is protein-protein complex.