DOCK3.7 INDOCK Minimization Parameter: Difference between revisions
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sim_itmax 500 | sim_itmax 500 | ||
This is the initial distance in angstroms the molecule is translated. (This is used to initiliaze the simplex) | This is the initial distance in angstroms the molecule is translated (In Angstrom). (This is used to initiliaze the simplex) | ||
sim_trnstep 0.2 | sim_trnstep 0.2 | ||
How many degrees of initial rotation are done. (This is used to initiliaze the simplex) | How many degrees of initial rotation are done (In Degree). (This is used to initiliaze the simplex) | ||
sim_rotstep 5.0 | sim_rotstep 5.0 | ||
If the energy changes by this much, restart the minimizer from this newest position. | If the energy changes by this much, restart the minimizer from this newest position. Between 2 subseq runs: if energy changes by more than 1kcal restart minimizer from latest position for another round. | ||
sim_need_to_restart 1.0 | sim_need_to_restart 1.0 | ||
How much the total energy can changed to be considered converged. Setting this higher will stop faster, setting it lower will cause it to do more iterations before converging (or potentially hitting the iteration max above). | How much the total energy can changed to be considered converged. within one run: considered converged when energies of lowest and highest energy state differ by only 0.1kcal/mol. Setting this higher will stop faster, setting it lower will cause it to do more iterations before converging (or potentially hitting the iteration max above). | ||
sim_cnvrge 0.1 | sim_cnvrge 0.1 | ||
Don't minimize molecules that score above | Don't minimize molecules that score above this large number. | ||
min_cut 1.0e15 | min_cut 1.0e15 | ||
To initiliaze the simplex, this iseed number used to generate a random number. | To initiliaze the simplex, this iseed number used to generate a random number. e.g. used for trn and rotstep calc | ||
iseed 777 | iseed 777 | ||
Revision as of 20:48, 17 March 2017
The best scored ligand conformation can be minimized using the following parameters.
Add following section to existing INDOCK after SCORING section.
##################################################### # MINIMIZATION minimize yes sim_itmax 500 sim_trnstep 0.2 sim_rotstep 5.0 sim_need_to_restart 1.0 sim_cnvrge 0.1 min_cut 1.0e15 iseed 777
The default for minimize is no. Yes turns on the minimization.
minimize yes
How many iterations of minimization to do. More means longer run times, but potentially better poses.
sim_itmax 500
This is the initial distance in angstroms the molecule is translated (In Angstrom). (This is used to initiliaze the simplex)
sim_trnstep 0.2
How many degrees of initial rotation are done (In Degree). (This is used to initiliaze the simplex)
sim_rotstep 5.0
If the energy changes by this much, restart the minimizer from this newest position. Between 2 subseq runs: if energy changes by more than 1kcal restart minimizer from latest position for another round.
sim_need_to_restart 1.0
How much the total energy can changed to be considered converged. within one run: considered converged when energies of lowest and highest energy state differ by only 0.1kcal/mol. Setting this higher will stop faster, setting it lower will cause it to do more iterations before converging (or potentially hitting the iteration max above).
sim_cnvrge 0.1
Don't minimize molecules that score above this large number.
min_cut 1.0e15
To initiliaze the simplex, this iseed number used to generate a random number. e.g. used for trn and rotstep calc
iseed 777