On Wed, Jun 1, 2016 at 8:25 PM, chemjxn <chemjxn.126.com> wrote:
> Hello,
> I want to calculate the binding energy of a complex using Ambertools.
> Firstly, I did not take the entropy into consideration. I got the result
> file. Then, I put the "entropy=1" keyword into the input files. Some errors
> appeared. How can I deal with this problem. Help me please. I upload my
> input files and the error picture. Thank you very much!!!
>
You are only analyzing one frame. The quasi-harmonic approximation does
not work with one frame. In fact, you need *many* frames for entropy=1 to
"work" (you need at least as many frames as you want eigenvectors from the
covariance matrix, then quite a few more to get convergence).
HTH,
Jason
--
Jason M. Swails
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Received on Thu Jun 02 2016 - 06:30:03 PDT
