Sentence examples for heating equilibration from inspiring English sources

Minimization, heating, equilibration, and production were the four phases for selected protein-ligand complex simulation.

Details of energy minimization/MD parameters and setting up (heating, equilibration etc). of system for MD run have not been provided.

After solvating, the same procedure (as stated for the 4KTQ-I707L simulation) was followed for performing minimization, heating, equilibration, and a total of 2.2 μs of unrestrained MD at 298 K using the GPU-accelerated pmemd code of Amber 12.

The MD simulations in this study were performed according to the standard protocol, which consists of gradual heating, equilibration and production procedures in an isothermal isobaric ensemble (NPT, P=1 a.t.m. and T=300 K) MD.

During the minimization, heating and equilibration all atoms of the complex were restrained to their initial positions by a weak force constant of 2 kcal mol−1 * Å−2.

Similar to collagen [20], [21], procollagen Tm depends logarithmically on the heating rate or equilibration time.

The models were minimized by 1000 conjugate gradient steps for equilibration, heated from 2 K to 300 K during 35 psec at temperature increment of 50 K per 5 psec, then the constant temperature and pressure algorithm was applied at 300 K for 200 psec.

It involved 15000 steps of energy minimization, followed by 10 ps heating and 500 ps equilibration dynamics with gradually weakening constraints.

After energy minimization, the system underwent a 5-ns equilibration (including heating up to 300 K) with position restraints applied to all protein atoms.

With a total of 15 min equilibration time, heating of the probe to 44°C required 5 min. Baseline PtcO2 and PtcCO2 were recorded.

The thermodynamic equilibration (stationary heat energy) temperatures, corresponding to the chemical composition of the discharged gases, were from 200 °C to 600 °C.