> On Nov 15, 2014, at 11:55 AM, Sylvester Tumusiime <stumusii.uno.edu> wrote:
>
> Hello amber users,
>
> For ptraj analysis, Is it okay to substitute a prmtop file (let's call it File A) in one job with another one (let's call it file B) that was setup exactly as file A except that it is larger in dimension?
What do you mean by "larger in dimension"? If it means there are more atoms, the answer is no.
In fact, you not only need the same number of atoms, but they need to be in the same order.
HTH,
Jason
>
> Thank you.
>
> Sylvester
>
>
>
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--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sat Nov 15 2014 - 10:00:02 PST
