Kaden Shaw
unread,Jun 17, 2026, 5:41:28 AM (13 days ago) Jun 17Sign in to reply to author
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to PLUMED users
I have a group in a .ndx file and would like to apply a restraint to each atom individually in the group. I cannot figure out an efficient way to do this. My current method is to do each atom individually:
p1: POSITION ATOM=10
p2: POSITION ATOM=101
...
res: MOVINGRESTRAINT ...
ARG=p1.y,p2.y,...
STEP0=0 AT0 3.1,3.1,... KAPPA=0,0,...
STEP1=1000000 AT1=3.1,3.1,... KAPPA=1000,1000,...
...
Is there a better way to do this? This is particularly challenging if you want to change KAPPA etc. I have also want to do other similar tasks, and have had to resort to creating long had notation like this. While I can write a code to help write the plumed.dat files, or more efficient way to do this would be nice.
Thanks,
Kaden