[gmx-users] Re: problem with Mn2+

Ing. Vojtech Spiwok Vojtech.Spiwok at vscht.cz
Thu Mar 10 12:08:23 CET 2005

> Date: Wed, 9 Mar 2005 16:08:08 -0300
> From: Maximiliano Figueroa <maxfigue at gmail.com>
> Subject: Re: [gmx-users] problem with Mn2+
> To: David <spoel at xray.bmc.uu.se>
> Cc: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <6297d4a105030911086bbd7027 at mail.gmail.com>
> Content-Type: text/plain; charset=US-ASCII
> I created Mn2+ in ffG43b1 and ffopls force fields. The parameters are
> OK. With Hyperchem and Amber force field the problem is the same: the
> Mn fly away from the active site. How I can simulated without lost the
> Mn2+? (I have 2 Mn2+ in my active site)
> Thanks

I would suggest using Buckingham potential fitted with literature
or ab initio data. Advantage is that it is included in gromacs and
V(r=infinity) = 0. Offcourse, protonation states are crictical.

Vojtech Spiwok

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