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 - 11:30:02 PDT
