On Mon, 2015-06-22 at 14:01 +0000, Yin, Xing wrote:
> Dear Developers and Users,
>
> I'm trying to repeat the calculation of an Amber model with some
> modifications. However I only have the built .prmtop and .inpcrd
> files. The colleague who made the model solvated the model manually
> in
> tleap and there is no script left. Is there a way to recover the
> arguments used. The periodic box should be a truncated octahedron by
> looking at the final model.
No there's not. And even if you could, it wouldn't produce the exact
same results unless you had the original starting structure (since there
would be a different number of waters surrounding the system).
At the end of the day, this shouldn't matter, though.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Jun 22 2015 - 07:30:03 PDT
