[AMBER] Heating only a region of the system

From: Liao <liaojunzhuo.aliyun.com>
Date: Thu, 06 Jan 2022 04:05:15 +0800

Dear Amber Experts,

Is it easily possible to selectively heat only part of the system, like certain residues of the solute? This seems possible in GROMACS, based on this paper, where they wrote: "On the other hand, when the ligands and solvent were coupled separately to temperature baths at 375 K/355 K and 309 K, respectively, the diffusion coefficients of the ligands remained" (Ref: Exploring ligand binding pathways on proteins using hypersound-accelerated molecular dynamics. Nat Commun 12, 2793 (2021). https://doi.org/10.1038/s41467-021-23157-1). Although I didn't find experimental details on this step, and it's GROMACS anyway which I don't use.

Thanks a lot.
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Received on Wed Jan 05 2022 - 12:30:03 PST
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