Hi dear Jason
Sorry, I wrote bad. I used frcmod.ionslrcm_cm_tip3p for calcuim, just how
you told me yesterday.
It is only that my phone wrote by default the another one and I did not
notice.
Sorry.
Regards
El abr 14, 2015 11:01 AM, "Jason Swails" <jason.swails.gmail.com> escribió:
>
>
> > On Apr 14, 2015, at 11:55 AM, Carlos Romero <carlos.rom.74he.gmail.com>
> wrote:
> >
> > Hi dear all.
> >
> > I have used frcmod.ionsjc_tip3p for chloride and frcmod.ionslrcm_cm_spce
> > for calcium with TIP3PBOX water model and minimization runs ok.
>
> Why would you use the divalent ion parameters optimized for spce when you
> are using tip3p as your water model? Especially when tip3p optimized
> parameters ARE available?
>
>
> >
> > Thanks a lot
> >
> > Regards
> > El abr 13, 2015 12:29 PM, "Carlos Romero" <carlos.rom.74he.gmail.com>
> > escribió:
> >
> >> Ok dear Jason.
> >>
> >> Thanks a lot again
> >> El abr 13, 2015 12:26 PM, "Jason Swails" <jason.swails.gmail.com>
> >> escribió:
> >>
> >>> On Mon, Apr 13, 2015 at 1:23 PM, Carlos Romero <
> carlos.rom.74he.gmail.com
> >>>>
> >>> wrote:
> >>>
> >>>> I am using TIP3PBOX.
> >>>>
> >>>> I will see the manual. Thanks
> >>>>
> >>>> In this moment minimization is running. Until now all looks ok.
> >>>>
> >>>
> >>> If you are using TIP3P, then you need to switch to
> >>> frcmod.ionslcrm_cm_tip3p (rather than the SPCE variant). Not doing so
> >>> will
> >>> not make your simulation fail, but you will be using suboptimal
> >>> parameters.
> >>>
> >>> --
> >>> Jason M. Swails
> >>> BioMaPS,
> >>> Rutgers University
> >>> Postdoctoral Researcher
> >>> _______________________________________________
> >>> AMBER mailing list
> >>> AMBER.ambermd.org
> >>> http://lists.ambermd.org/mailman/listinfo/amber
> >>>
> >>
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Received on Tue Apr 14 2015 - 10:00:03 PDT
