[AMBER] 1D-RISM in AmberTools: the reference for ion parameters and LJ parameters

From: Andrey Frolov <frolov.mis.mpg.de>
Date: Thu, 08 Jul 2010 17:23:55 +0200

Dear NAB and RISM Users and Developers,

What are the parameters of ions Cl-.mdl, K+.mdl, MG2.mdl, Na+.mdl,
Rb+.mdl, Cs+.mdl, Li+.mdl that are located in:

Could you please give the reference?

As soon as i understand in MDL files the LJSIGMA


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
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