Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force Fields.
Seo B, Lin ZY, Zhao Q, Webb MA, Savoie BM.
Seo B, et al.
J Chem Inf Model. 2021 Oct 25;61(10):5013-5027. doi: 10.1021/acs.jcim.1c00491. Epub 2021 Sep 17.
J Chem Inf Model. 2021.
PMID: 34533949
This feature makes TAFFI arbitrarily extensible to new chemistries while maintaining internal consistency and transferability. As a demonstration of TAFFI, we have developed a fixed-charge force-field, TAFFI-gen, from scratch that includes coverage for common …
This feature makes TAFFI arbitrarily extensible to new chemistries while maintaining internal consistency and transferability. As a d …