I think that is probably because ff14SB was not yet available when the worm
from those papers was being done.
On Sep 28, 2017 2:17 PM, "R zu" <rzu512.gmail.com> wrote:
> When I read the papers that cites the 2014 JCTC paper by Swails and others,
> nearly none of the papers actually use ff14SB with constant pH simulation
> in explicit or implicit solvent.
>
> I guess I will stick with ff10.
>
> On Thu, Sep 28, 2017 at 11:06 AM, R zu <rzu512.gmail.com> wrote:
>
> > Hi.
> >
> > I read the section of constant ph simulation in amber16.pdf and
> > amber17.pdf.
> >
> > Both say that the ff14sb will be used when I do the following in tleap:
> >
> > > source leaprc.constph
> >
> > But the messages seems to say that ff10 instead of ff14 is used.
> >
> > # source leaprc.constph
> > ----- Source: ..../amber16/dat/leap/cmd/leaprc.constph
> > ----- Source of ..../amber16/dat/leap/cmd/leaprc.constph done
> > ----- Source: ..../amber16/dat/leap/cmd/oldff/leaprc.ff10
> > ----- Source of ..../amber16/dat/leap/cmd/oldff/leaprc.ff10 done
> >
> > I suspect this is because the version of tleap is too old.
> > How to check the version of leap?
> >
> > If I want to use ff14SB instead of ff10, how to do that?
> >
> > Thanks again.
> >
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Received on Thu Sep 28 2017 - 19:00:03 PDT
