Hi,
It is possible to add divalent ions using tleap.
Page 50 of the Amber 17 manual includes section 3.6, "Ions" which specifies
the parameters available.
Divalent ions are loaded for the specific water model used (specified in
leaprc.water.????), and the default parameters are reported in:
Li, P.; Roberts, B.P.; Chakravorty, D.K.; Merz, K.M. Jr. Rational Design
of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal
Cations in Explicit Solvent. J. Chem. Theory Comput., 2013, 9, 2733–2748. 20
-Christina
On Thu, Feb 8, 2018 at 9:19 AM, Nikolay N. Kuzmich <nnkuzmich.gmail.com>
wrote:
> Dear AMBER users and developers,
>
> how is it possible to neutralize/add the divalent ions to the system?
> In the manual it is stated that only monovalent ions can be added.
>
> Kind regards,
> Nick
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>
--
--------------------------------------------------------------
Christina Bergonzo
Research Chemist
NIST/IBBR NRC Postdoctoral Researcher
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Received on Thu Feb 08 2018 - 07:00:05 PST
