Input files for molecular dynamics simulations of holo CaM tagged with Alexa Fluor 488 and Texas Red dyes using Amber20

Here we share the input files for molecular dynamics simulations of holo CaM tagged with Alexa Fluor 488 and Texas Red dyes using Amber20, as well as the TrESP charges used in TrESP-MMPol electronic coupling calculations of FRET properties. Links to the TrADA tool used to derive TrESP charges and the Trespcoup software used to compute electronic couplings for FRET are indicated below: Cupellini, L., Jurinovich, S., & Mennucci, B. (2024). TraDA - Transition Density Analyzer. Zenodo. https://doi.org/10.5281/zenodo.10966411 Cupellini, L., Lipparini, F., & Cignoni, E. (2024). trespcoup - Software to compute TrEsp couplings. Zenodo. https://doi.org/10.5281/zenodo.10966391