Dear David Case,
thank you so much for your answer. It really helped. Thank you so much
again.
David A Case <david.case.rutgers.edu>, 1 May 2020 Cum, 15:34 tarihinde şunu
yazdı:
> On Fri, May 01, 2020, Elif Çiğdem Calvin wrote:
> >
> >Actually in the manuscript, I just mendtioned I used SHAKE Algorithm and I
> >didn't say in the manuscript "... we used SHAKE in order to apply bond
> >constrains"..
>
> Note that with the common setting of ntc=2, Amber shakes only bonds to
> hydrogens, so only those energies will go to zero. So, you will still
> have bond energies for bonds between heavy atoms.
>
> ....dac
>
>
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Received on Fri May 01 2020 - 06:00:04 PDT
