Alanine Force Field (AFM2020)

This work is supported by NIH NIGMS 1R01GM120578.

If you use this model, please cite: “Development and Validation of a DFT Based Force Field for a Hydrated Homoalanine Polypeptide”, Ying Yuan, Zhonghua Ma, and Feng Wang*, J. Phys. Chem. B, 125, 1568 (2021) .

(To open these files, please run tar -xvzf filename.tgz)

Model for hydrated Alanine (Ala₇).

Model for Ace-Ala7-Nme in vacuum.

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The reference file for the fitting can be found here. See reference above for details regarding sampling and QM method selection etc.

Please email fengwang_antispam_uark.edu for broken links. (please replace _antispam_ with @.)