[gromacs.org_gmx-users-boun...@maillist.sys.kth.se] per conto di Hannes
Loeffler [hannes.loeff...@stfc.ac.uk]
Inviato: giovedì 5 maggio 2016 15.40
A: gromacs.org_gmx-users@maillist.sys.kth.se
Cc: gmx-us...@gromacs.org
Oggetto: Re: [gmx-users] Suggested settings for using Amber force field in
Gromacs
On Thu
On Thu, 5 May 2016 13:20:59 +
"Casalini Tommaso" wrote:
> Thanks a lot for your quick answer.
>
> I am trying to reproduce with Gromacs some results that I obtained
> with Amber software. I put the same thermostat (Langevin) and
> barostat (Berendsen with isotropic scaling) with same time
-boun...@maillist.sys.kth.se] per conto di Dries Van
Rompaey [dries.vanromp...@gmail.com]
Inviato: giovedì 5 maggio 2016 15.05
A: gmx-us...@gromacs.org
Oggetto: Re: [gmx-users] Suggested settings for using Amber force field in
Gromacs
Hi,
Your first stop should be the article describin
...@maillist.sys.kth.se] per conto di Dries Van
Rompaey [dries.vanromp...@gmail.com]
Inviato: giovedì 5 maggio 2016 15.05
A: gmx-us...@gromacs.org
Oggetto: Re: [gmx-users] Suggested settings for using Amber force field in
Gromacs
Hi,
Your first stop should be the article describing the parametrisation
Hi,
Your first stop should be the article describing the parametrisation of the
force field. It might also be useful to look for articles that are doing
something similar to what you want to do.
> On 05 May 2016, at 14:49, Casalini Tommaso
> wrote:
>
> Dear Gromacs users and developers,
> I
Dear Gromacs users and developers,
I would like to use Amber force field in Gromacs.
I have no problem for topology conversion and so on, but I would like to ask
which are the best settings which should be used for the simulation.
Right now I am using Berendsen barostat (which is implemented in Am
