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Driving Torsion Scans with Wavefront Propagation

preprint
submitted on 29.03.2020 and posted on 01.04.2020 by Yudong Qiu, Daniel Smith, Chaya Stern, Mudong Feng, Lee-Ping Wang
The parameterization of torsional / dihedral angle potential energy terms is a crucial part of developing molecular mechanics force fields.
Quantum mechanical (QM) methods are often used to provide samples of the potential energy surface (PES) for fitting the empirical parameters in these force field terms.
To ensure that the sampled molecular configurations are thermodynamically feasible, constrained QM geometry optimizations are typically carried out, which relax the orthogonal degrees of freedom while fixing the target torsion angle(s) on a grid of values.
However, the quality of results and computational cost are affected by various factors on a non-trivial PES, such as dependence on the chosen scan direction and the lack of efficient approaches to integrate results started from multiple initial guesses.
In this paper we propose a systematic and versatile workflow called \textit{TorsionDrive} to generate energy-minimized structures on a grid of torsion constraints by means of a recursive wavefront propagation algorithm, which resolves the deficiencies of conventional scanning approaches and generates higher quality QM data for force field development.
The capabilities of our method are presented for multi-dimensional scans and multiple initial guess structures, and an integration with the MolSSI QCArchive distributed computing ecosystem is described.
The method is implemented in an open-source software package that is compatible with many QM software packages and energy minimization codes.

Funding

Open Force Field Consortium

ACS-PRF 58158-DNI6

NSF ACI-1547580

NIH R01GM61300

NIH R01GM132386

History

Email Address of Submitting Author

leeping@ucdavis.edu

Institution

UC Davis

Country

USA

ORCID For Submitting Author

0000-0003-3072-9946

Declaration of Conflict of Interest

The authors declare no conflict of interest.

Version Notes

1.0 : Submitted to J. Chem. Phys on 2020/03/28

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