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SC optimization in sc_move.F

A simple change in the sc_move function can make a significant improvement in optimizing side chain positions with respect to fixed backbone. I find it quite useful with MINIM, I can see its value in CSA, I am not sure about MD. The code change takes the parameter n_maxtry and reinterprets it. n_maxtry is used not as the maximum total tries to lower the energy but as the maximum consecutive tries not producing a lower energy by more than 0.5 kcal/mol; an indication of convergence. Since side chain optimization is much faster than total energy optimization, the extra time in sc_move is negligible while producing (nearly) converged side chain rotamers.

I have two diff files with my changes, how can I upload it on the Forum?


Hi Istvan,

Thank you for your suggestion. You can email the diff files to me, because there is no mechanism yet to upload files to the forum. We'll introduce this feature but it takes time.

Best regards,


The attachment upload option has been added to this forum.

Thanks, Rafal. I uploaded the diff files. (Had to add .txt to their names.)