REMD with Implicit solvent model (GB/SA)

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    • May 10th, 2020 at 2:58 am #14459

      daisuke
      Participant

      Hi,

       

      I am trying to perform REMD with an implicit solvent model (GB/SA). Is it possible?

       

      Daisuke

    • May 11th, 2020 at 2:57 pm #14461

      tmori
      Moderator

      Dear Daisuke-san,

      Yes, it is possible. The control file for REMD simulations using GBSA is very similar to those for explicit solvent systems. In this website, you can find example control files for conventional MD simulations using GBSA (Tutorial 8.1) and also REMD simulations for explicit solvent systems (Tutorial 10.2). All you have to do is just add the [REMD] section in the control file for the conventional MD with GBSA.

      Bests,
      Takaharu Mori

       

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