Enregistré dans:
| Auteurs principaux: | , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | https://arxiv.org/abs/2511.02630 |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866914135799758848 |
|---|---|
| author | Levy, Andrea Antalík, Andrej Olsen, Jógvan Magnus Haugaard Rothlisberger, Ursula |
| author_facet | Levy, Andrea Antalík, Andrej Olsen, Jógvan Magnus Haugaard Rothlisberger, Ursula |
| contents | Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there is no unique way to define them. In this work, we present an extension of the dynamically generated RESP charges (D-RESP) method, referred to as xDRESP, where atom-centered multipoles are computed from mixed quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations. We compare the ability of xDRESP charges to reproduce the electrostatic potential, as well as molecular multipoles, against the performance of fixed point-charge models commonly used in force fields. Moreover, we highlight cases where DRESP atomic multipoles can provide valuable information about chemical systems, such as indicating when polarization plays a significant role, and chemical reactions, in which xDRESP atomic multipoles can be used as an on-the-fly analysis tool to track changes in electron density. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_02630 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations Levy, Andrea Antalík, Andrej Olsen, Jógvan Magnus Haugaard Rothlisberger, Ursula Chemical Physics Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there is no unique way to define them. In this work, we present an extension of the dynamically generated RESP charges (D-RESP) method, referred to as xDRESP, where atom-centered multipoles are computed from mixed quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations. We compare the ability of xDRESP charges to reproduce the electrostatic potential, as well as molecular multipoles, against the performance of fixed point-charge models commonly used in force fields. Moreover, we highlight cases where DRESP atomic multipoles can provide valuable information about chemical systems, such as indicating when polarization plays a significant role, and chemical reactions, in which xDRESP atomic multipoles can be used as an on-the-fly analysis tool to track changes in electron density. |
| title | Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2511.02630 |