We haven't done additional testing on this, sadly. Best bet is probably to
use the spce-compatible parameters for those ions. Divalent ions are not a
prime consideration when developing a protein force field--more of a
nucleic acids thing--so the compatibility of the ions with the water model
would be far easier to check.
On Tue, Feb 13, 2018 at 1:05 AM, Neha Gandhi <n.gandhiau.gmail.com> wrote:
> Dear List,
>
> By default, leaprc.water.spceb doesn't include parameters for divalent
> ions. I was wondering if the divalent ions (loadAmberParams
> frcmod.ions234lm_126_spce) are compatible with amber ff15ipq protein
> force-field and spce(b) model?
>
> Thanks,
> Neha
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Received on Mon Feb 12 2018 - 23:30:06 PST
