In protein–protein SMD setup in GROMACS, should position restraints still be applied during NPT equilibration?
I am setting up a protein–protein SMD simulation and following a published protocol. The paper says:
“Subsequently, a 1 ns equilibration was conducted in the NPT (isothermal–isobaric) ensemble at 310 K and 1 bar, during which the position restraints on the protein were gradually released.”
I am confused by this wording. Does this mean that position restraints should still be applied during the NPT equilibration? Or does it mean that by the NPT stage the restraints should already be off?
More generally, in protein–protein SMD preparation, what is the usual practice?
Posted Apr 2, 2026, 10:47 PM UTC
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