Re: [AMBER] Ca in Amber14 vs Amber18

From: Pengfei Li <>
Date: Tue, 5 Feb 2019 11:37:26 -0500

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: <>, you can even get a binary distribution (with or without conda).

Hope it helps,

> On Feb 5, 2019, at 9:07 AM, Keiran Corbett <> 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
> _______________________________________________
> AMBER mailing list

AMBER mailing list
Received on Tue Feb 05 2019 - 09:00:03 PST
Custom Search