[gmx-users] Implicit and Explicit solvation
tyugashev at niboch.nsc.ru
Fri Dec 23 14:10:26 CET 2016
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
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-request at maillist.sys.kth.se пишет:
> Message: 1
> Date: Fri, 23 Dec 2016 16:25:33 +0530
> From: Syed Azeem<syedazeemullah186 at gmail.com>
> To: "gromacs.org_gmx-users"
> <gromacs.org_gmx-users at maillist.sys.kth.se>
> Subject: [gmx-users] Implicit and Explicit solvation
> <CAJnO2SBr39H+pgx0cb-FCfbvRGiSRCGqE0ddXdj4_F1ph2ehiA at 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
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