-Original Message-
From: "Mark Abraham" <[EMAIL PROTECTED]>
To: "Discussion list for GROMACS users"
Date: Thu, 18 Oct 2007 16:49:15 +1000 (EST)
Subject: Re: [gmx-users] Addition of ions in vacuum simulations
Hi all,
I am simulating a charged peptide in vacuum. I want
What Mark means is that there us little meaning of adding ions in
a simulation of a protein in vacuum.
There is little sense and use of a simulation of a protein in vacuum,
but that could depend on what you are looking for.
There is little sense in putting ions in a vacuum environment to
neutra
> Hi Mark,
>
> I think, it is not a chemistry question exactly.
> Genion command asks for a group whose atoms are replaced with ions.
> I have no solvent molecules in my system.
> In this respect, how can I incorporate ions into my system?
Check your assumptions. Does it make sense to put isolated
raham" <[EMAIL PROTECTED]>
To: "Discussion list for GROMACS users"
Date: Thu, 18 Oct 2007 16:49:15 +1000 (EST)
Subject: Re: [gmx-users] Addition of ions in vacuum simulations
> Hi all,
>
> I am simulating a charged peptide in vacuum. I want to neutralize my
> system b
> Hi all,
>
> I am simulating a charged peptide in vacuum. I want to neutralize my
> system by using genion command,and as expected it asks me a continuous
> solvent group for the replacement; however, I have no solvents.
>
> How can I add ions to my system if I am in vacuum? or Is it necessary to
Hi all,
I am simulating a charged peptide in vacuum. I want to neutralize my system by
using genion command,and as expected it asks me a continuous solvent group for
the replacement; however, I have no solvents.
How can I add ions to my system if I am in vacuum? or Is it necessary to add
ions
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