hi all ,
I am a beginner in MD simulation and MD data analysis process so I just want to know what are the commands (orders)/ steps that I have to use to do PCA in right way
knowing that I am using Gromacs Software
thank you .
Haya Mohammed Almansari Try bio3D package for the PCA and DCCM analysis. Follow the tutorial http://thegrantlab.org/bio3d_v2/tutorials/trajectory-analysis
Use the gmx covar and gmx anaeig for performing PCA analysis....
You can follow this youtube tutorial for the same
https://www.youtube.com/watch?v=I_gx4LXNM6w
Also, you can calculate the free energy landscape (FEL) via gmx sham command.
Regards
thank you but I didn't know what are xtc- tor files that I have to used are they for protein or complex ?
also, I didn't know convergence time in my case how to find it ?
thank you
You can ask always your gromacs -related questions (only) in the GROMACS forum and get your answer directly from gmx experts:
https://gromacs.bioexcel.eu/
Hi, please check the recent research regarding PCA application in early plant diseases detection. Check the methods for details:
Article Abaxial leaf surface-mounted multimodal wearable sensor for ...
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