2021
DOI: 10.1007/s00894-021-04932-9
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Study on the mechanism of PAMAM(DETA as the core) against silica scale

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Cited by 3 publications
(1 citation statement)
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“…The convergence tolerance values were set to 2 × 10 −5 kcal/mol for energy, 1 × 10 −3 kcal/(Å × mol) for force, and 1 × 10 −5 Å for displacement, with 5 × 10 4 maximum iterations. The COMPASS II force field [ 56 ] was chosen for all the calculations as it has been proven to provide accurate results while modeling the PAMAM dendrimers [ 57 ]. The charges were assigned using the COMPASS II force field as charge assignments are part of the parameters stored in this force field definition.…”
Section: Methodsmentioning
confidence: 99%
“…The convergence tolerance values were set to 2 × 10 −5 kcal/mol for energy, 1 × 10 −3 kcal/(Å × mol) for force, and 1 × 10 −5 Å for displacement, with 5 × 10 4 maximum iterations. The COMPASS II force field [ 56 ] was chosen for all the calculations as it has been proven to provide accurate results while modeling the PAMAM dendrimers [ 57 ]. The charges were assigned using the COMPASS II force field as charge assignments are part of the parameters stored in this force field definition.…”
Section: Methodsmentioning
confidence: 99%