On 2010-07-08, at 11:23 AM, Andrey Frolov wrote:
> Dear NAB and RISM Users and Developers,
>
> 1.
> What are the parameters of ions Cl-.mdl, K+.mdl, MG2.mdl, Na+.mdl,
> Rb+.mdl, Cs+.mdl, Li+.mdl that are located in:
> $AMBERHOME/dat/rism1d/model/
>
> Could you please give the reference?
>
All ion/solvent parameters are from the ff99SB forcefield. For the simple ions, these parameters have not changed since ff94.
> 2.
> As soon as i understand in MDL files the LJSIGMA
>
> %FLAG LJSIGMA
> %FORMAT(5e16.8)
> 3.39500000e+00
>
> is a Rmin/2 LJ parameter (and not just Rmin as it is stated in the manual).
> The (Rmin/2) can be calculated from the sigma LJ parameter as:
> (Rmin/2) = \sigma * 2^0.1666666 / 2
>
> Am i right?
>
You are correct.
Tyler
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Received on Fri Jul 09 2010 - 08:30:06 PDT
