Implicit solvation treats solvent as a continuous medium (a kind of
modifier for , while explicit one treats it as a set of explicit
(surprise!) particles. I guess you can start reading from relevant
Wikipedia articles.
Implicit is way faster to compute, the system itself also settles far
quicker, but it's considered more inaccurate and harder to optimize for
GPU. It's also possible to have a hybrid approach, when the whole system
is solvated implicitly, but select solvent molecules are explicitly
included in the model.
In GROMACS implicit solvent is depreciated, so you should either use
explicit solvent, or pick a different MD engine if you want implicit.
23.12.2016 18:00, gromacs.org_gmx-users-requ...@maillist.sys.kth.se пишет:
Message: 1
Date: Fri, 23 Dec 2016 16:25:33 +0530
From: Syed Azeem<syedazeemullah...@gmail.com>
To: "gromacs.org_gmx-users"
<gromacs.org_gmx-users@maillist.sys.kth.se>
Subject: [gmx-users] Implicit and Explicit solvation
Message-ID:
<cajno2sbr39h+pgx0cb-fcfbvrgisrcgqe0ddxdj4_f1ph2e...@mail.gmail.com>
Content-Type: text/plain; charset=UTF-8
Hi all,
What's the difference between Implicit and Explicit solvation?
Is there any difference in setting up the system for simulation?
Which is computationally effiecient?
Thanks in advance
Azeem
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