REST2 Simulation energy calculations

User discussions
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GROMACS version:2021.7
GROMACS modification: Yes- plumed patched
Hi,
I have few doubts in GMX-REST2 and I am posting it below:

  1. I have done REST2 simulation with 12 replicas. I would like to know if the output .edr file prints the energy in the scaled format or is it unscaled?

  2. Why are we patching PLUMED with GMX? and what is the role of PLUMED In REST2 simulation?

  3. I am trying to replicate the REST2 simulation paper ( DOI: 10.1021/acs.jctc.5b00954 and in this how do the Fig 1C is plotted? Is it just SCALED(LJ -SR+Coulumb-SR)+UB+PROPER DIHEDRAL or something else? Kindly let me know your thoughts.