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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| Online Access: | https://arxiv.org/abs/2504.14398 |
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| _version_ | 1866911260196470784 |
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| author | Abdullah, Aalim S. Wang, Yingze Menger, Maximilian F. S. J. Sami, Selim Head-Gordon, Teresa |
| author_facet | Abdullah, Aalim S. Wang, Yingze Menger, Maximilian F. S. J. Sami, Selim Head-Gordon, Teresa |
| contents | Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield accurate torsional energy barriers, it often leads to inaccurate forces and erroneous geometries, and creates an interdependence between dihedral terms and non-bonded interactions, complicating parameterization and reducing transferability. In this paper, we demonstrate that 1-4 interactions can be accurately modeled using only bonded coupling terms, eliminating the need for arbitrarily scaled non-bonded interactions altogether. Furthermore by leveraging the automated parameterization capabilities of the Q-Force toolkit, we efficiently determine the necessary coupling terms without the need for manual adjustment. Our approach is first validated on a range of small molecule systems, encompassing both flexible and rigid structures, and shows a significant improvement in force field accuracy, obtaining sub-kcal/mol mean absolute error for every molecule tested. We further extend the bonded-only model for 1-4 interactions to Amber ff14sb, CHARMM36, and OPLS-AA force fields to reproduce ab initio gas and implicit solvent $ϕ,ψ$ surfaces of alanine dipeptide. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_14398 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations Abdullah, Aalim S. Wang, Yingze Menger, Maximilian F. S. J. Sami, Selim Head-Gordon, Teresa Chemical Physics Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield accurate torsional energy barriers, it often leads to inaccurate forces and erroneous geometries, and creates an interdependence between dihedral terms and non-bonded interactions, complicating parameterization and reducing transferability. In this paper, we demonstrate that 1-4 interactions can be accurately modeled using only bonded coupling terms, eliminating the need for arbitrarily scaled non-bonded interactions altogether. Furthermore by leveraging the automated parameterization capabilities of the Q-Force toolkit, we efficiently determine the necessary coupling terms without the need for manual adjustment. Our approach is first validated on a range of small molecule systems, encompassing both flexible and rigid structures, and shows a significant improvement in force field accuracy, obtaining sub-kcal/mol mean absolute error for every molecule tested. We further extend the bonded-only model for 1-4 interactions to Amber ff14sb, CHARMM36, and OPLS-AA force fields to reproduce ab initio gas and implicit solvent $ϕ,ψ$ surfaces of alanine dipeptide. |
| title | Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2504.14398 |