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plumed / plumed2

Development version of plumed 2
https://www.plumed.org
GNU Lesser General Public License v3.0
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Could I dump the indices of atoms of a CV with PLUMED directly? #1010

Closed erwusht closed 5 months ago

erwusht commented 5 months ago

I would like to get to know the indices of atoms of the coord CV: coord: COORDINATION GROUPA={@mda:{resid 1 and not type H}} GROUPB={@mda:{resid 4-50 and not type H}} NN=6 R_0=0.3 NLIST NL_CUTOFF=0.48 NL_STRIDE=100 Could I use PLUMED to dump their indices directly? Thank you all!

gtribello commented 5 months ago

I think the numerical indexes will be in the log. The log will not echo the mda string you used.