partial tempering ERROR: params not found 5 18_ 20 21 9 CT N H

[Blue Schmitz]

Hi all, 

I am trying to set up HREX MD simulations with plumed (following this tutorial but with my own protein structure: https://www.plumed-tutorials.org/lessons/22/010/data/INSTRUCTIONS.html) and ran into the error above. This is what I have done so far:

gmx_mpi grompp -f tempering.mdp -c npt_5.gro -p topol_prod.top -pp processed.top -o dummy.tpr -r npt_5.gro -maxwarn 1

python scale_residues.py > processed_scaled.top

for i in 1.00 0.95 0.91 0.87 0.83 0.79 0.76 0.72 0.69 0.66 0.63 0.60;

do

  plumed partial_tempering ${i} < processed_scaled.top  > scaled_${i}.top

  echo "Generated scaled_${i}.top with scaling factor ${i}."

done

For every scaling factor I run into the error above. I am using the amber99sb*-ildnp force field. I used restraints for the NPT equilibration, gradually reducing them from 1000 to 5 (the structure used in the code snippet above). Going forward (also in tempering), I have not used contraints. Can somebody tell me what that error means and how to fix it? I can provide more infos if needed.

Thanks and best wishes,

Blue

[Blue Schmitz]

Hi, I solved this, it was an error with my script.