Balancing the structural, vibrational and dielectric properties of an advanced flexible water model
TS Hofer - Chemical Physics Letters, 2021 - Elsevier
… ’simple-point charge’ suggests, this family of potential models … to those observed in the
liquid-state. To ensure an adequate … parameters for the enhanced SPC-mTR2 model and the …
liquid-state. To ensure an adequate … parameters for the enhanced SPC-mTR2 model and the …
Flexible model of water based on the dielectric and electromagnetic spectrum properties: TIP4P/∊ Flex
R Fuentes-Azcatl - Journal of Molecular Liquids, 2021 - Elsevier
… to reproduce better the experimental data that the rigid models can not describe. The rigid
water models of 3 and 4 sites have limitations to describe all the experimental properties, and …
water models of 3 and 4 sites have limitations to describe all the experimental properties, and …
Bottom-up derived flexible water model with dipole and quadrupole moments for coarse-grained molecular simulations
C Li, Z Qin, W Han - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
… be essential to a better understanding of water-mediated … N-point charge distribution for an
n-point charge distribution with … Water is thought to stay in the liquid state in CG simulations if …
n-point charge distribution with … Water is thought to stay in the liquid state in CG simulations if …
Modeling water transport properties in carbon nanotubes: Interplay between force-field flexibility and geometrical parameters
LS Moreira, DD de Vargas, MH Köhler - Physical Review E, 2023 - APS
… flexible version of the simple point charge (SPC/Fw) featuring the lower confidence interval.
… GA Voth, Flexible simple pointcharge water model with improved liquid-state properties, J. …
… GA Voth, Flexible simple pointcharge water model with improved liquid-state properties, J. …
Exploring optimization strategies for improving explicit water models: Rigid n-point model and polarizable model based on Drude oscillator
Y Xiong, AV Onufriev - PLoS One, 2019 - journals.plos.org
… miss many important physics, such as molecular flexibility, … to present here, using liquid
state properties is thus not ideal, if … rigid models we built, the geometry and point charge values …
state properties is thus not ideal, if … rigid models we built, the geometry and point charge values …
Flexible bond and angle, FBA/ϵ model of water
R Fuentes-Azcatl, MC Barbosa - Journal of Molecular Liquids, 2020 - Elsevier
… One important property in which the flexibility might matter is the surface tension. For testing
… The flexible model improves the agreement with experiment significantly compared to the …
… The flexible model improves the agreement with experiment significantly compared to the …
Transferable ab initio dipole moment for water: three applications to bulk water
… , bringing them into much improved agreement with experiment. For … The flexible dipole
moment surface we developed is … The simple, fixed point-charge q-TIP4P/F model is of course …
moment surface we developed is … The simple, fixed point-charge q-TIP4P/F model is of course …
Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
… flexible simple point charge water … The aim of this work is to review and evaluate realistic
water models, providing guidance for improved models. In contrast to earlier work [8], [28], we …
water models, providing guidance for improved models. In contrast to earlier work [8], [28], we …
Accuracy of TIP4P/2005 and SPC/Fw Water Models
JVL Valle, BHS Mendonça, MC Barbosa… - The Journal of …, 2024 - ACS Publications
… of flexibility by evaluating the dynamic, transport, and thermodynamic properties of bulk water
for the models … The values suggest that the flexible model gives a better performance than …
for the models … The values suggest that the flexible model gives a better performance than …
The temperature-dependent structure, hydrogen bonding and other related dynamic properties of the standard TIP3P and CHARMM-modified TIP3P water models
EES Ong, JL Liow - Fluid Phase Equilibria, 2019 - Elsevier
… of both rigid and flexible sTIP3P water models using non-… give a better estimation of several
key properties of water like … Their modified water model showed an improved structure at …
key properties of water like … Their modified water model showed an improved structure at …