Reduced_Myoglobins_for_YunlingDeng

Authors:

APL = Aaron Patrick Ledray YD = Yunling Deng CVS = Casey van Stappen

Contents:

20231102_Mb_MegaReducedSeries_Yunling_calc.xlsx contains the DFT-level results (sheet 1), NRVS spectra + simulator (sheet 2), and heme distortion information from the Liptak server (sheet 3).

Figure_Making_Workup.pptx contains the figures made from the DFT-level results.

NRVS_Spectrum_Producer_Script contains the program that's written by MTG in fortran, compiled, with instrucions below:

NRVS Spectrum Producer instructions:

Aaron will write this eventually. But, vaguely:

Run something like: ./test then the commands: 10 and 1 to fit to a gauss of 10 cm^-1. It'll output input.fchk as fort.11, which contains the simulated PVDOS for Fe-only.

Resources:

LIPTAK SERVER:

https://mliptak.w3.uvm.edu/scripts/hemeDistortion/finalDraft.pl

use this to upload the trunc_reformatted_liptak.txt files; record the results!