That is very useful, Thanks. Edwin
On 24/03/16 16:16, Carlos Simmerling wrote:
> 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 - 10:00:03 PDT
