Re: [AMBER] [Amber] Polarizable ff for vacuum

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Thu, 24 Mar 2016 12:16:19 -0400

my understanding is that ff14ipq is specifically fit to QM data with water.
It is also not a polarizable force field. I don't know of any recent Amber
protein force fields that have true gas-phase charges, except the
polarizable ones. Yong Duan may be the right person to ask about this, I
think his group has been working on some models.
CS

On Thu, Mar 24, 2016 at 10:48 AM, Edwin Aponte <helbert2a.gmail.com> wrote:

> Hello,
>
> We want to predict peptide structures in vacuum, to calculate their
> collision cross sections and compare them with ion mobility spectrometry
> results. We want to use polarizable force fields and compare with ff14SB.
>
> Is it right to use ff14ipq in vacuum? Do you know any other polarizable
> force field that could be used in vacuum?
>
> Regards,
> Edwin.
>
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Received on Thu Mar 24 2016 - 09:30:08 PDT
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