Sentence examples for step minimization from inspiring English sources

First of all, the simulated binding complex was effected with a 2500 step minimization using the steepest descent algorithm followed by a 1000 step minimization using conjugate gradient to remove bad steric contacts.

After short (5000 step) minimization, these new systems were subjected to long unbiased MD simulations (see Figure 1 for time-scales).

The protein was frozen and the solvent molecules and counterions were allowed to move during a 1000 step minimization and a 10 ps long molecular dynamics run under NpT conditions.

All the resulting structures were energy minimized with a standard 100 ABNR steps minimization using the software CHARMm [26], and charmm19 parameters.

A mixed integer nonlinear program (MINLP) is then formulated accordingly for one-step minimization of the total annualized cost.

After 20000 steps minimization for the coarse complexes, followed by 1,000,000 heating steps for 0 K to 325 K, the ensembles were finally under 50,000,000 steps equilibrations44.

Initial configurations were subjected to a 500-step minimization with the harmonic constraints of 10 kcal⋅mon−1⋅Å−2 on the protein heavy atoms.

The MD of GROMACS 4.5.5 had three steps: minimization, equilibration, and production.

Each of them was submitted to 900 steps of minimization (300 steps with steepest descent, 300 steps with conjugate gradient and 300 steps with Newton-Raphson methods), then to 35ps of MD in vacuo at 300K for equilibration and finally to 200ps of MD applying derived NMR restraints with a force constant of 20 kcal mol−1 Å−2.

Following this step, the minimization was allowed to proceed a further 10,000 20,000 steps whilst allowing all atoms within 10 Å of the decoron molecule/s to relax.

This step involved minimization of the l1-norm regularized least square loss using a stability selection procedure that tested a series of regularization parameters [ 41].