[gmx-users] Using Lincs

[Mark Abraham]

That's highly surprising... Almost all papers I read say they constrain
some subset of bonds and thus use a timestep of size x.

Anyway, of course the use of constraints has structural consequences. The
pertinent question is what you are trying to model, and whether the
rigidity of those bonds might be relevant for your observations, vs the
increase in computational cost if you don't use constraints.

Mark

On Wed, 27 Jan 2016 18:29 Alireza Moradzadeh <a.mrdzd at gmail.com> wrote:

> Thank you for your answer,
>
> I did literature review but most of the papers do not mention anything
> about bonded interactions in their system. So, I am not sure about it. The
> property of interest for me is structure, can it imply anything?
>
>
> Best Regards,
> Alireza Moradzadeh
>
>
> On Tue, Jan 26, 2016 at 8:20 PM, Alireza Moradzadeh <a.mrdzd at gmail.com>
> wrote:
>
> > Dear Users,
> >
> > I am using gromacs to simulate Ionic liquid, [BMIM][PF6], inside
> > confinement using OPLSA-AA forcefield, I want to know whether using Lincs
> > for bonds is correct or not.
> >
> > Best Regards,
> > Alireza Moradzadeh
> >
> >
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>