Hi Jenny,
Aqvist’s Mg2+ parameters are available in AMBER. For example, you can find the vdW parameters of Mg2+ in the $AMBERHOME/dat/leap/parm/parm10.dat file with the atom type “MG”.
However, Aqvist’s parameters were published in 1990, so it has been a while. We have developed new ion parameters which are compatible with the particle mesh Ewald (PME) method. You can consult the section 3.6 of the AMBER manual for relevant information: https://ambermd.org/doc12/Amber20.pdf <https://ambermd.org/doc12/Amber20.pdf>.
Best,
Pengfei
> On Nov 1, 2020, at 2:09 AM, Jenny 148 <jenny.rs140.gmail.com> wrote:
>
> Dear all,
>
> Could someone let me know about the inclusion of the Aqvist force field
> parameters for Magnesium in Amber? I am not very sure about this ff and
> would like to know how to use this for a particular system in AMBER.
> Thank you
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Received on Fri Nov 20 2020 - 09:00:02 PST
