This is probably OK because ff14SB uses the same charge definitions as
ff99SB and ff10 (the original constant pH force field).
If you want to make sure this is a valid approach, you should titrate the
model compounds and make sure their pKa is close to the experimental target.
HTH,
Jason
On Fri, Apr 8, 2016 at 4:17 AM, 赵聪 <zhaoc271.gmail.com> wrote:
> Dear all,
>
> I'm preparing files for a CpHMD simulation. I wonder if I could change the
> force field in the leaprc.constph. In manual, ff12SB is used. In my Amber
> program, ff10 is used. But I want to use the ff14SB force field because of
> improvements in sidechain. If I change the force field, would this lead
> to irrational results?
>
> Any help would be very much appreciated.
>
> C Zhao
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>
--
Jason M. Swails
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Received on Fri Apr 08 2016 - 05:30:04 PDT
