[gmx-users] Need help creating md.mdp for silica(quartz)?

[Ekatherina O]

Hello Debashish,

Thank you for the suggestions.
Could you tell us in more detail how (in which file) postion restraints 
on them in x, y, z should be written by putting force constant of [1000 
1000 1000
Could you please advise the links where I can read about it?

> Message: 3
> Date: Thu, 7 May 2020 14:14:41 +0200
> From: Debashish Banerjee <deb.aerospace at gmail.com>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Need help creating md.mdp for silica(quartz)?
> Message-ID:
> 	<CAA3x+4HeLdkNfLbdN78hGxSm-Gs08s6vi-NT3Hmj-ZnBURyxvw at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
> 
> Hello Ekatherina, I did not reach a point in my simulations where I 
> have
> used freeze command, but I think for your case, can't you put a 
> position
> constraint on your quartz layer. In that case, you just have to create 
> an
> index file having quartz in the group and then you can put postion
> restraints on them in x,y,z by putting force constant of [1000 1000 
> 1000]
> so that the layer doesn't move.
> 
> Regards,
> Debashish
-- 
Yours sincerely,
Ekatherina O.
oeg at isc-ras.ru