Using RMSD as CV and calculate its FES?

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Sep 14, 2022, 2:05:54 PM9/14/22

to PLUMED users

Hi all,

I'm kinda new to the PLUMED and been following some tutorials on the website, e.g. the Umbrella Sampling one:

sadly the protein-folding energy posted by Lugano seems unfinished?

I'm now a bit confused what to do if I want to put RMSD restraint and run some Umbrella Sampling on a large system:

1. Should I use the RMSD CV? or should I use the WHOLEMOLECULE comand

2. What's the "appropriate" number of windows to start?

My question may sounds very silly but if you can give me some advice then it might save me hours of time!

Thank you so much for this!

Best regards,

Tiejun

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