You should be careful about the force field you use, though. IIRC, in your
previous email you stated that you were using ff99, but that force field has
known deficiencies (overstabilizes alpha helices). The ff99SB force field
(which is part of ff10 in AmberTools 1.5) is known to be much better and is
freely available through AmberTools 1.5 online. It is probably worth
switching unless you have a specific (good) reason not to.
HTH,
Jason
On Wed, Sep 14, 2011 at 1:46 PM, manikanthan bhavaraju <
manikanthanbhavaraju.gmail.com> wrote:
> Most of my TI calculations are converged. I have been doing these
> calculations since last one and half year. I have to perform TI
> calculations for 12 different systems. I am done with 8 using amber8. I
> will try latest Amber for other systems.
>
>
> mani
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Sep 14 2011 - 11:00:03 PDT
