Re: [AMBER] Force field parameters for Magnesium and Calcium in Amber

From: David A Case <>
Date: Fri, 20 Oct 2017 08:26:40 -0400

On Fri, Oct 20, 2017, Nadine Schwierz-Neumann wrote:

> I have carefully checked the parameters that are in the parm99 database.
> All parameters should be the ones adapted from the paper by Aqvist (JPC
> 1990,94,8021, Table I and II).
> In the original paper by Aqvist the force field parameters are given in
> terms of A and B.

Please see if this page helps:

But also note that no one should be using the parm99 ion parameters any more.
Both monovalent and divalent ions have been extensively reworked in relatively
recent times: see the "Ions" section of the Reference Manual.


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Received on Fri Oct 20 2017 - 05:30:05 PDT
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