Re: [AMBER] Force field for aMD

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Tue, 10 Sep 2019 13:01:50 -0400

I don't think aMD needs a specific force field, you should be able to use
others.
I see that this tutorial has quite a few typos. I suspect the author meant
ff99SB-ILDN, not ff99SB-I (I have never heard of the latter).
If you are trying the tutorial, the files are provided. If you want to
build your own system, you may want to use a more modern force field like
ff14SB.


On Tue, Sep 10, 2019 at 12:56 PM cpimenta <cpimenta.itqb.unl.pt> wrote:

> Hello,
>
> In Amber tutorial 22 (aMD) the water model used is TIP4P-Ew and the
> force field is ff99SB-I. This forcefield is no longer part of the
> distribution. What force field with be more adequate to perform aMD?
> Should I use a different water model as well?
>
> Best regards,
> C├ęsar
>
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Received on Tue Sep 10 2019 - 10:30:01 PDT
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