Temperature before the production run of REMD

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GROMACS version: 2020
GROMACS modification: No
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I need to do all the preparation steps (e.g. EM, NVT, NPT) before the REMD production run. Should the temperature during the preparation steps be the same, or different?

For example, if I run REMD at 300, 301, 302, 303 K, should I set the temperature for NVT, NPT

  1. all at 300 K, or
  2. at different temperatures individually, i.e. one at 300K, one at 301K, one at 302K and one at 303K?

By the way, can I use the mdp files from Justin’s lysozyme tutorial for the REMD?

2

Each system needs to be individually prepared at the temperature used during the production simulations. If you equilibrate at 300 K then try to apply a different temperature, you’re basically just randomizing the system again, requiring additional equilibration time.

If you’re using OPLS-AA to represent the system, yes. Otherwise, no, as adjustments will need to be made to the nonbonded settings, and potentially others.

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