Effects of the repulsive and attractive forces on phase equilibrium and critical properties of two-dimensional non-conformal simple fluids

Ibarra-Tandi, B.; Moreno-Razo, J. A.; Munguía-Valadez, J.; López-Lemus, Jorge Armando; Chávez-Rojo, Marco Antonio

doi:10.1016/j.molliq.2020.115234

Cited by 7 publications

(7 citation statements)

References 85 publications

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“…The accurate transfer free energies and natural soft-core of the DE-FF point to future use in protein-ligand binding free energy calculations for computeraided design. Additional potential applications include the study of molecular phase diagrams, where behaviour of the potential over a wide pressure range is desirable 34 . For completeness, DE-FF parameters will also be required for F, P, S, I and counterions, which are under-represented in the mixture training data at present 23 , but can be trained using the documented procedures developed here.…”

Section: Discussionmentioning

confidence: 99%

A transferable double exponential potential for condensed phase simulations of small molecules

Horton

Boothroyd²,

Behara

et al. 2023

Preprint

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The Lennard-Jones potential is the most widely-used function for the description of non-bonded interactions in transferable force fields for the condensed phase. This is not because it has an optimal functional form, but rather it is a legacy resulting from when computational expense was a major consideration and this potential was particularly convenient numerically. At present, it persists because the effort that would be required to re-write molecular modelling software and train new force fields has, until now, been prohibitive. Here, we present smirnoff-plugins as a flexible framework to extend the Open Force Field software stack to allow custom force field functional forms. We deploy smirnoff-plugins with the automated Open Force Field infrastructure to train a transferable, small molecule force field based on the recently-proposed double exponential functional form, on over 1000 experimental condensed phase properties. Extensive testing of the resulting force field shows improvements in transfer free energies, with acceptable conformational energetics, run times and convergence properties compared to state-of-the-art Lennard-Jones based force fields.

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Section: Discussionmentioning

confidence: 99%

A transferable double exponential potential for condensed phase simulations of small molecules

Horton

Boothroyd²,

Behara

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…Recently, the ANC1s potential (see ref. 44) has been generalized by introducing two parameters, s A and s R , which represent attractive and repulsive softness, respectively, and allow modulation of both interactions independently. 44,45 This model, called ANC2s, has the following form:where r ij = | r i − r j | is the distance between the centers of mass of the i th and j th particles.…”

Section: Simulation Models and Methodologymentioning

confidence: 99%

“…44) has been generalized by introducing two parameters, s A and s R , which represent attractive and repulsive softness, respectively, and allow modulation of both interactions independently. 44,45 This model, called ANC2s, has the following form:where r ij = | r i − r j | is the distance between the centers of mass of the i th and j th particles. For instance, the Lennard-Jones (12-6) potential is obtained from the ANC2s by using the parametrization ANC2s(1.0,1.0;2 1/6 ), since the two-dimensional ANC1s potential is given using the formulawhere .…”

Section: Simulation Models and Methodologymentioning

confidence: 99%

“…A brief description of the ANC1s theory is given in the appendix of ref. 44. From now on, and to simplify the comparison between the potentials, we will keep the position of the well fixed at δ = 2 1/6 and consider the following mnemonic rule to refer only to the attractive and repulsive parts of the ANC2s potentials: ANC2s( s R , s A ).…”

Section: Simulation Models and Methodologymentioning

confidence: 99%

“…Table 1 reports all the values used for the temperature, the density and the time step. The thermodynamic states characterized by specific densities and temperatures were selected from the phase diagrams of the ANC2s potentials 44 in the supercooled liquid region near to the solid phase transition, that is, where the coupling between the velocity and position dynamics is expected to appear.…”

Section: Simulation Models and Methodologymentioning

confidence: 99%

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