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Hi,<br>
<br>
You probably didn't find it because it's not so popular for
simulations. My suggestion is to look very carefully in the literature.
Transition metals are difficult to models, especially when you need to
take into account both their interactions with water and with proteins
- see e.g.:<br>
<pre>@Article{Project:2008:J-Comput-Chem:18074346,
author = "Project, E and Nachliel, E and Gutman, M",
title = {Parameterization of Ca+2-protein interactions for molecular dynamics simulations},
abstract = {Molecular dynamics simulations of Ca+2 ions near protein were performed with three force fields: GROMOS96, OPLS-AA, and CHARMM22. The simulations reveal major, force-field dependent, inconsistencies in the interaction between the Ca+2 ions with the protein. The variations are attributed to the nonbonded parameterizations of the Ca+2-carboxylates interactions. The simulations results were compared to experimental data, using the Ca+2-HCOO- equilibrium as a model. The OPLS-AA force field grossly overestimates the binding affinity of the Ca+2 ions to the carboxylate whereas the GROMOS96 and CHARMM22 force fields underestimate the stability of the complex. Optimization of the Lennard-Jones parameters for the Ca+2-carboxylate interactions were carried out, yielding new parameters which reproduce experimental data.},
journal = "J Comput Chem",
year = "2008",
volume = "29",
number = "7",
pages = "1163-1169",
month = "May",
pmid = "18074346",
url = <a class="moz-txt-link-rfc2396E" href="http://www.hubmed.org/display.cgi?uids=18074346">"http://www.hubmed.org/display.cgi?uids=18074346"</a>,
doi = "10.1002/jcc.20876"
}
</pre>
Ran.<br>
<br>
Prettl Zsolt wrote:
<blockquote
cite="midd0724d4a0804230514g77c58fd7q91bc7e3815cdbc4b@mail.gmail.com"
type="cite">
<div id="mb_0">
<div style="margin: 0cm 0cm 0pt;"><font face="Times New Roman">Hello!<br>
<br>
I
would like to use Cr3+ for my molecule modelling but I just could not
find a suitable one for Gromacs anywhere. If somebody has any
suggestion, from when can I download it, please write me ASAP, because
it is very-very important!!!!</font></div>
<p style="margin: 0cm 0cm 0pt;"><font face="Times New Roman"> </font></p>
<p style="margin: 0cm 0cm 0pt;"><font face="Times New Roman">Thanks
in advance, </font></p>
<p style="margin: 0cm 0cm 0pt;"><font face="Times New Roman">Zsolt</font></p>
</div>
<pre wrap="">
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