Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/87036
Title: B-spline tight frame based force matching method
Authors: Yang, Jianbin
Zhu, Guanhua
Tong, Dudu
Lu, Lanyuan
Shen, Zuowei
Keywords: Force Matching
Coarse-grained Methods
Issue Date: 2018
Source: Yang, J., Zhu, G., Tong, D., Lu, L., & Shen, Z. (2018). B-spline tight frame based force matching method. Journal of Computational Physics, 362, 208-219. doi:10.1016/j.jcp.2018.02.024
Series/Report no.: Journal of Computational Physics
Abstract: In molecular dynamics simulations, compared with popular all-atom force field approaches, coarse-grained (CG) methods are frequently used for the rapid investigations of long time- and length-scale processes in many important biological and soft matter studies. The typical task in coarse-graining is to derive interaction force functions between different CG site types in terms of their distance, bond angle or dihedral angle. In this paper, an L1-regularized least squares model is applied to form the force functions, which makes additional use of the B-spline wavelet frame transform in order to preserve the important features of force functions. The B-spline tight frames system has a simple explicit expression which is useful for representing our force functions. Moreover, the redundancy of the system offers more resilience to the effects of noise and is useful in the case of lossy data. Numerical results for molecular systems involving pairwise non-bonded, three and four-body bonded interactions are obtained to demonstrate the effectiveness of our approach.
URI: https://hdl.handle.net/10356/87036
http://hdl.handle.net/10220/45216
ISSN: 0021-9991
DOI: http://dx.doi.org/10.1016/j.jcp.2018.02.024
Rights: © 2018 Elsevier Inc. All rights reserved. This paper was published in Journal of Computational Physics and is made available with permission of Elsevier Inc.
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