Sentence examples for charge fitting from inspiring English sources

Next, the atomic charges of the ligand were calculated in two steps by restrained electrostatic potential (RESP) charge fitting.

For the nonstandard 4-methylumbelliferone residue, the antechamber module of AMBER was used to perform restrained electrostatic potential (RESP) charge fitting to the HF/6-31G* electrostatic potential and to obtain the appropriate parameters via the general AMBER force field (gaff).

The electrostatic surface potential of cAMP was calculated at the HF 6 31G* level and atomic point charges were assigned by a two-step RESP charge fitting procedure [26] with Antechamber [27].

In a conceptually novel development, Duan et al. [ 64] have coupled discrete on-the-fly charge fitting schemes (Hydrogen Bond-specific Charge, HBC) with AMBER GB/SASA for the folding of a helical 17-residue peptide in a single 16 ns trajectory.

If ever that charge fitted the accuser more than the accused, then this is it.

Thomas Butler, a spokesman for the Uniformed Firefighters Association said that dropping the charges fit with the views of a vast majority of New Yorkers.

It has a ceramic caseback – a first for Casio – and the charger fits on like a plastic parasite.

The Micro Auto Charger fits right in your cigarette lighter's slot and sits flush with your dash, exposing only a USB port.

The attenuation coefficients obtained in both cases are only in charge of fitting the low order model to the true model for the source-sensor ranges in each problem and due to different problems they do not necessarily need to be in the same ranges.

Wiser acknowledges he should not have had any of the items on school property and said he is willing to accept punishment for that; however, he does not feel a felony charge is fitting, considering the circumstances.

The top of the unit lifts off to reveal a cable spool, where you wind the 1 meter version of the stock Apple Watch charger to fit the induction charging accessory into the battery itself.