Hi Keiran,
There were some updates about the library and parameters for atomic ions in AMBER.
I would suggest you to use the most recent AmberTools (which is AmberTools18) to perform the LEaP modeling, and then use Amber14 (if you do not have a more recent version of Amber) to perform the MD simulations.
AmberTools18 is free to get: http://ambermd.org/GetAmber.php#ambertools <http://ambermd.org/GetAmber.php#ambertools>, you can even get a binary distribution (with or without conda).
Hope it helps,
Pengfei
> On Feb 5, 2019, at 9:07 AM, Keiran Corbett <keirancorbett.gmail.com> wrote:
>
> Hello,
>
> I wondered if anyone knew why Amber18 was able to process Ca2+ while
> Amber14 did not?
> Using tleap to prepare a complex for an MD run
>
> Also whether it is possible to use it on Zn or Mn ions
>
> Many thanks
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Received on Tue Feb 05 2019 - 09:00:03 PST
