Adk44: Created page with "There are a few general tips for selecting parameters for geometry optimisation. 1. The number of '''STEPS''' should be long enough to at least see one conformational change..."

2019-05-10T17:06:47Z

Created page with "There are a few general tips for selecting parameters for geometry optimisation. 1. The number of '''STEPS''' should be long enough to at least see one conformational change..."

New page

There are a few general tips for selecting parameters for geometry optimisation.

1. The number of '''STEPS''' should be long enough to at least see one conformational change without restarting.

2. The step size '''STEP''' should be roughly 2/3 of an interaction distance for atomic clusters. Longer distances maybe required for the system.

3. The number of My-LBFGS minisation steps '''MAXIT''' should be large enough so 99% of the steps converge. This promotes more
efficient sampling.

4. The final quenches should be ordered with respect to their energies. If they are not, it means that lower
energy structure have been found upon tight convergence and the '''SLOPPYCONV''' needs to be tightened. Also if
the same minimum is being found with the tight convergence it suggests '''SLOPPYCONV''' is not differentiating between
minima well, and therefore should be tightened as well.

5. The '''TEMPERATURE''' should be high enough to over come barrier heights., but not so large that all barriers are
overcome thereby causing the rescaling of the move step to result in very large steps which may take a long time to
converge. This is system dependent and requires testing to ensure efficient sampling.

Selecting search parameters for GMIN - Revision history

Adk44: Created page with "There are a few general tips for selecting parameters for geometry optimisation. 1. The number of '''STEPS''' should be long enough to at least see one conformational change..."