Sentence examples for mean square gradient from inspiring English sources

The energy parameters in the form of root mean square gradient were kept at 0.05 kcAl−1 A mol and convergence limit at 0.05.

The AFM images were processed and analyzed with the Scanning Probe Image Processor software (SPIP™, Image Metrology, Denmark) and the following roughness parameters were calculated for describing the surfaces: root mean square (RMS) roughness (Sq), root mean square gradient (Sdq) and the surface area ratio (Sdr).

Merck Molecular Force Field MMFFF) and Gasteiger charges were used with maximum number of cycles as 10000, convergence criteria (root mean square gradient) as 0.01 and dielectric constant (for vaccum) as 1.0.

All the molecules' geometries were optimized by use of the molecular mechanics method MM3 until the root mean square gradient became smaller than 0.01 kcal mol−1 Å−1 (Table  2).

We compared the optimized geometries of 2,2′,3,5′,6-pentachlorobiphenyl (PCB-95) and TCS at their minimum energy levels with a minimum root mean square gradient of 0.1 computed by MM2 force fields.

At the final stage of optimization all PCBs, PHDDs and PCDFs were optimized by employing a semi-empirical Austin Model 1 (AM1) Hamiltonian with a root-mean-square gradient of 0.01 kcal/Å × mol.

The geometrical optimization and single-point energy calculations are carried out with the Fletcher Reeves conjugate gradient method until root-mean-square gradient of 0.1 kcal/Å mol is reached (the CFE is also corrected on H atoms terminated outer Ch atoms).

Before calculating molecule descriptors, the compounds' three-dimensional structures were optimized by using MM+ force field with the Polak-Ribiere algorithm until the root-mean-square gradient became less than 0.1 Kcal/mol.

The modified molecules were energy-minimized using conjugate gradients employing a CHARMM forcefield [ 19], until the root-mean-square gradient was less than 0.0001 kcal/mol per Å (1 Å=0.1 nm).

The structure was then subjected to energy minimization using Conjugate Gradient method for 2000 steps and root mean square (RMS) gradient of 0.1 Å after applying the CharMM force field [ 38] using Discovery Studio (DS) 2.5 software program.

Steepest descent followed by conjugate gradient minimizations was carried out until the root mean square (rms) gradient was less than or equal to 0.01 kcal/mol/Å.