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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F10%3A00353281%21RIV11-GA0-61388963
rdf:type
skos:Concept n10:Vysledek
dcterms:description
The reliability of the AMBER force field is tested by comparing the total interaction energy and dispersion energy with the reference data obtained at the density functional theory–symmetry adapted perturbation treatment / aug-cc-pVDZ level. The comparison is made for 194 different geometries of noncovalent complexes, at the equilibrium distances as well as at longer distances. The total interaction energies agree very well with the reference data and only the strength of H-bonded complexes is slightly underestimated. In the case of dispersion energy, the overall agreement is even better, with the exception of the stacked aromatic systems, where the empirical dispersion energy is overestimated. The use of AMBER interaction energy and AMBER dispersion energy for different types of noncovalent complexes at equilibrium as well as at longer distances is thus justified, except for a few cases, such as the water molecule, where the dispersion energy is highly inaccurate. The reliability of the AMBER force field is tested by comparing the total interaction energy and dispersion energy with the reference data obtained at the density functional theory–symmetry adapted perturbation treatment / aug-cc-pVDZ level. The comparison is made for 194 different geometries of noncovalent complexes, at the equilibrium distances as well as at longer distances. The total interaction energies agree very well with the reference data and only the strength of H-bonded complexes is slightly underestimated. In the case of dispersion energy, the overall agreement is even better, with the exception of the stacked aromatic systems, where the empirical dispersion energy is overestimated. The use of AMBER interaction energy and AMBER dispersion energy for different types of noncovalent complexes at equilibrium as well as at longer distances is thus justified, except for a few cases, such as the water molecule, where the dispersion energy is highly inaccurate.
dcterms:title
On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes
skos:prefLabel
On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes
skos:notation
RIV/61388963:_____/10:00353281!RIV11-GA0-61388963
n3:aktivita
n15:P n15:Z
n3:aktivity
P(GA203/06/1727), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
n3:cisloPeriodika
11
n3:dodaniDat
n8:2011
n3:domaciTvurceVysledku
n9:1014927
n3:druhVysledku
n12:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n13:predkladatel
n3:idSjednocenehoVysledku
276911
n3:idVysledku
RIV/61388963:_____/10:00353281
n3:jazykVysledku
n4:eng
n3:klicovaSlova
dispersion energy; SAPT; noncovalent complex
n3:klicoveSlovo
n6:dispersion%20energy n6:SAPT n6:noncovalent%20complex
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[9CDDC51C81EB]
n3:nazevZdroje
ChemPhysChem
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:projekt
n16:LC512 n16:GA203%2F06%2F1727
n3:rokUplatneniVysledku
n8:2010
n3:svazekPeriodika
11
n3:tvurceVysledku
Berka, K. Jurečka, P. Kolář, Michal Hobza, P.
n3:wos
000281061500018
n3:zamer
n14:MSM6198959216 n14:AV0Z40550506
s:issn
1439-4235
s:numberOfPages
10