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?
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?
I will be very thankful! :)
Thank you very much.
With kindest regards,
Andrey Frolov, PhD student at Max Planck Institute for Mathematics in
the Sciences, Germany
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Received on Thu Jul 08 2010 - 08:30:04 PDT
