Hi Jianrong,
Indeed, you are using default options in the latest AT1.5. Try to use
radiopt=0 and inp=1 in the AT1.5 input file to force the old behavior ...
Ray
On Mon, Dec 3, 2012 at 8:57 AM, Jianrong Xu <gjtigergj.163.com> wrote:
> **
> Hi Ray,
> I have extracted 10 frames from the whole trajectory, and the topology
> files of Receptor, Ligand, Complex and Solvation models are provided
> together.
> Since the binding energies were calculated toward the same input file
> through different version of AmberTools (AT1.5 and AT12), the input file
> and calculated result files are all packed.
> please find them in the attachment.
> The values are as follows:
> Thx a lot,
>
> ------------------------------
> Jianrong Xu
> ** function img_zoom(e, o) { var zoom = parseInt(o.style.zoom, 10) ||
> 100; zoom += e.wheelDelta / 12; if (((zoom >= 50) && (e.wheelDelta < 0)) ||
> ((zoom < 200) && (e.wheelDelta > 0))) o.style.zoom = zoom + '%'; return
> false; } **
>
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Received on Mon Dec 03 2012 - 13:00:03 PST
