ific residue number.
>
> Regards
> --
> Sonali Dhindwal
>
>
> --- On *Mon, 27/9/10, Itamar Kass * wrote:
>
>
> From: Itamar Kass
> Subject: Re: [gmx-users] Query regarding protonation and deprotonation of
> some residues
> To: "Discussion list for GROMACS
:
From: Itamar Kass
Subject: Re: [gmx-users] Query regarding protonation and deprotonation of some
residues
To: "Discussion list for GROMACS users"
Date: Monday, 27 September, 2010, 10:07 AM
Hi,
You need to define the protonation sate vie pdb2gmx.
pdb2gmx
Hi,
You need to define the protonation sate vie pdb2gmx.
pdb2gmx -tyr -lys
On 27/09/10 2:34 PM, sonali dhindwal wrote:
Hello All,
I came through this research article, in which author has selectively
deprotonated and protonated some of the residues to simulate the
condition for electrostat
Hello All,
I came through this research article, in which author has
selectively deprotonated and protonated some of the residues to
simulate the condition for electrostatic interaction with the substrate while
carrying out molecular dynamics simulation.
It will be appreciable, if
you could help
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