Sentence examples for atoms were fully from inspiring English sources
All atoms were fully relaxed until their atomic forces were <0.005 eV Å−1.
Once the neutral atoms were fully grown in the solvent, the second simulations then computed the free energy associated with the electrostatics with a soft-core scaling parameter of 0.0.
In order to optimize atomic geometries, the position of all carbon atoms was fully relaxed.
The possible reason can be related to quantum confinement: the surface atoms can move more easily than the bulk where the atoms are fully locked in the lattice [32].
This interaction could occur in any MCM protein because the constituent atoms are fully conserved.
The majority of clathrates adopt the composition nearly corresponding the case when electrons donated by the electropositive guest atoms are fully used up by the more electronegative framework acceptor atoms for the fulfillment of their covalent bond requirements.
Betaines are amino acid derivatives in which the nitrogen atom is fully methylated such as that of quaternary ammonium compounds.
All atoms except for the H and Si atoms at the bottom were fully relaxed to optimize the surface total energy.
All of the atoms within 17 Å of the simulation center were fully mobile, atoms between 17 and 20 Å were restrained with a 10 kcal·mol–1·Å–2 harmonic restraint, and atoms outside the boundary were restrained to their initial positions with a harmonic force constant of 200 kcal·mol–1·Å–2 following the standard procedure used in our previous work (see, e.g., ref (30)).
This behaviour may be explained in terms of the poor hydrogenating capacity of Ni compared to Pt [44], making it more difficult for the Ni atoms to be fully reduced, so that not enough Ni metallic sites were available to sustain the reaction, since the hydroisomerisation reaction includes a dehydrogenation step [40, 42].
The endpoint structures were fully relaxed until the forces on atom converged within 1 × 10−2 eV Å−1, whereas the NEB forces were converged within 0.05 eV Å 1.
