Machine learning simulation data

<p>README.md</p> <p>This project &quot;A Machine Learning Protocol for Predicting Protein Infrared Spectra&quot; was supported by Prof. Shaul Mukamel(the University of California, Irvine), Prof. Jonathan D. Hirst(University of Nottingham),and Prof.Jun Jiang(University of Science and Technology of China).</p> <p>Simulation data and code of ML protocl for IR spectra of proteins.</p> <p>Any researchers who interested in protein spectroscopy can use our ML protcol online service:&nbsp;<a href="http://dcaiku.com:12880/platform/first">http://dcaiku.com:12880/platform/first</a></p> <p>For the simulation data which including:&nbsp;<br> 1.&nbsp;&nbsp; &nbsp;optimization_M06L_b3lyp.tar: ab initio molecular dynamics (AIMD) trajectory and quantum mechanics (QM) data with full input and output files for N-methylacetamide (NMA)&nbsp;;<br> 2.&nbsp;&nbsp; &nbsp;CCPVDZ-coupling.tar:QM data with full input and output files for N-acetyl-glycine-N&#39;-methylamide (GLDP);&nbsp;<br> 3.&nbsp;&nbsp; &nbsp;MD_protein_2.tar: MD trajectory for 12 proteins with different temperatures;<br> 4.&nbsp;&nbsp; &nbsp;trp-cage.tgz: MD trajectory for trp-cage;</p>