[CP2K-user] Colvar RMSD Keywords

Marcella Iannuzzi marci... at gmail.com
Sun Aug 2 11:52:32 UTC 2020

Dear Dave, 

The s=default subset type is ALL
If you prefer to define a subset, then give LIST and specify the indexes of 
atoms belonging to the subset. 
The weights are only needed if within the subset you want to give different 
importance to different atoms.

On Wednesday, July 29, 2020 at 6:47:56 PM UTC+2 mdsi... at gmail.com wrote:

> For the Colvar RMSD input, can someone give me a run down on how you would 
> use the keywords: ATOMS, SUBSET_TYPE, WEIGHTS?
> If I would like all the atoms to be in the RMSD colvar, would I use 
> "SUBSET_TYPE ALL" and then not need to worry about setting ATOMS or 
> Also, is the WEIGHTS molecular weight of the atoms?
> Thanks!
> Dave
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